ACCR: Is Referred to the Observed Inhibitory Activity Against a Given C-C Chemokine Receptor

Name or Code / CCRT / ACCR / Smiles / Series
CHEMBL494191 / CCR2 / 1 / CC(C)[C@@]1(CC[C@@H](C1)NC2CCOCC2C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL502247 / CCR2 / 1 / CSc1ccc(cc1)S(=O)(=O)C[C@@H]2C[C@@H](CC[C@@H]2NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)N(C)C(C)C / Prediction
CHEMBL258205 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2ccc(Cl)c(Cl)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL497202 / CCR2 / 1 / CSc1ccc(cc1)S(=O)(=O)C[C@@H]2C[C@@H](CC[C@@H]2NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)N(C)C / Training
CHEMBL522688 / CCR2 / 1 / CCC1COCCC1N[C@H]2CC[C@](C2)(C(C)C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL230281 / CCR2 / 1 / CNC(=O)Nc1nc(cs1)[C@H](CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Prediction
CHEMBL271828 / CCR2 / 1 / NS(=O)(=O)c1ccc(cc1)C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c3cc(ccc3NC(=O)C4CCCCC4)C(F)(F)F / Training
CHEMBL257191 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2cc(F)cc(F)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL256301 / CCR2 / 1 / CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)\C=C\c5ccc(Cl)c(Cl)c5)c2c1 / Training
CHEMBL502793 / CCR2 / 1 / CCN(CC)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@H](CS(=O)(=O)c3ccc(SC)cc3)C1 / Prediction
CHEMBL492564 / CCR2 / 1 / CC(C)[C@@]1(CC[C@@H](C1)NC2CCOCC2F)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL389771 / CCR2 / 1 / CNC(=O)Nc1nc(cs1)[C@H](CCN2CCC3(CC2)C=Cc4ccccc34)C(=O)NCc5cc(cc(c5)C(F)(F)F)C(F)(F)F / Training
CHEMBL256629 / CCR2 / 1 / Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)c(C)c1 / Training
CHEMBL271288 / CCR2 / 1 / CCc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)cc1 / Prediction
CHEMBL495924 / CCR2 / 1 / CSc1ccc(CNC2CCN(C)CC2NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)cc1 / Training
CHEMBL273083 / CCR2 / 1 / CSc1ccc(cc1)C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c3cc(ccc3NC(=O)NC(C)C)C(F)(F)F / Training
CHEMBL492569 / CCR2 / 1 / CC(C)[C@]1(CC[C@@H](C1)NC2CCOCC2C(F)(F)F)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL404904 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ccc(O)cc45 / Prediction
CHEMBL254772 / CCR2 / 1 / CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5)c2c1 / Training
CHEMBL403889 / CCR2 / 1 / Nc1ccc2[nH]cc(C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5)c2c1 / Training
CHEMBL526752 / CCR2 / 1 / CSc1ccc(cc1)S(=O)(=O)C[C@@H]2C[C@@H](CC[C@@H]2NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)N(C)C(C)C / Training
CHEMBL226066 / CCR2 / 1 / C[C@H]1CN(CC[C@@]12C=Cc3ccccc23)[C@@H]4CC[C@@](C)(C4)C(=O)NCc5cc(cc(c5)C(F)(F)F)C(F)(F)F / Prediction
CHEMBL428602 / CCR2 / 1 / CC(C)(O)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3ccc(F)cc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL229316 / CCR2 / 1 / C[C@H]1CN(CCC(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3csc(N)n3)CCC14C=Cc5ccccc45 / Training
CHEMBL397749 / CCR2 / 1 / NC(=N)Nc1nc(cs1)C(CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL226065 / CCR2 / 1 / C[C@H]1CN(CC[C@@]12C=Cc3ccccc23)[C@@H]4CC[C@@H](C4)C(=O)NCc5cc(cc(c5)C(F)(F)F)C(F)(F)F / Prediction
CHEMBL272369 / CCR2 / 1 / CC(C)[C@@]1(CC[C@H](C1)N2CC[C@@]3(C=Cc4ccccc34)[C@@H](C)C2)C(=O)NCc5cc(F)cc(c5)C(F)(F)F / Training
CHEMBL397948 / CCR2 / 1 / CC(=O)Nc1nc(cs1)[C@H](CCN2CCC3(CC2)C=Cc4ccccc34)C(=O)NCc5cc(cc(c5)C(F)(F)F)C(F)(F)F / Training
CHEMBL496630 / CCR2 / 1 / CN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@H](CS(=O)(=O)c3ccc(SC)cc3)C1 / Training
CHEMBL1092238 / CCR2 / 1 / FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]2CCN(CCN3CCN(CC3)C(=O)c4ccccc4Cl)C2 / Prediction
CHEMBL388487 / CCR2 / 1 / CC(=O)Nc1nc(cs1)C(CCN2CCC3(CC2)C=Cc4ccccc34)C(=O)NCc5cc(cc(c5)C(F)(F)F)C(F)(F)F / Training
CHEMBL397996 / CCR2 / 1 / CC(=O)Nc1nc(cs1)[C@H](CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL230790 / CCR2 / 1 / CC(=O)Nc1nc(cs1)C(CCN2CCC(CC2)c3ccc(F)cc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL496343 / CCR2 / 1 / CSc1ccc(cc1)C(=O)NC2CCN(C)CC2NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F / Prediction
CHEMBL237967 / CCR2 / 1 / OC(=O)[C@H](C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL505722 / CCR2 / 1 / CSc1ccc(cc1)C(=O)NC2CC(CCC2NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)NC(=O)OCc4ccccc4 / Training
CHEMBL516224 / CCR2 / 1 / CSc1ccc(cc1)C(=O)NC2CCC(CC2NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)NC(C)C / Training
CHEMBL497788 / CCR2 / 1 / CCCN1CCC(NCc2ccc(SC)cc2)C(C1)NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F / Prediction
CHEMBL429849 / CCR2 / 1 / CC(C)(O)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cncnc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL256154 / CCR2 / 1 / CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cncnc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL402442 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2ccc(F)c(Br)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL255302 / CCR2 / 1 / CC(=O)Nc1ccc2[nH]cc(C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5)c2c1 / Prediction
CHEMBL500175 / CCR2 / 1 / CSc1ccc(cc1)S(=O)(=O)C[C@@H]2C[C@@H](CC[C@@H]2NC(=O)CNC(=O)c3cc(ccc3NC(=O)OC(C)(C)C)C(F)(F)F)N(C)C(C)C / Training
CHEMBL437552 / CCR2 / 1 / CN(C)C(=O)Nc1nc(cs1)C(CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL254355 / CCR2 / 1 / OC[C@H](C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL481010 / CCR2 / 1 / CSc1ccc(CNC2CC(CCC2NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)N(C)C)cc1 / Prediction
CHEMBL402532 / CCR2 / 1 / C[C@H]1CN(CC[C@@]12C=Cc3ccccc23)[C@@H]4CC[C@@]5(CCO[C@H]5OCc6cc(F)cc(c6)C(F)(F)F)C4 / Training
CHEMBL392748 / CCR2 / 1 / COc1cccc2c(c[nH]c12)C3CCN(CC3)C(C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5)C(=O)O / Training
CHEMBL271289 / CCR2 / 1 / Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Br)cc3)C2)C(F)(F)F / Training
CHEMBL1093802 / CCR2 / 1 / Fc1ccccc1C(=O)N2CCN(CCN3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F)CC2 / Prediction
CHEMBL387583 / CCR2 / 1 / COC(=O)Nc1nc(cs1)C(CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL502513 / CCR2 / 1 / CCCN1CCC(NCc2ccc(SC)cc2)C(C1)NC(=O)CNC(=O)c3cc(ccc3NC(=O)NC)C(F)(F)F / Training
CHEMBL496959 / CCR2 / 1 / CCCN1CCC(NCc2ccc(SC)cc2)C(C1)NC(=O)CNC(=O)c3cc(N)cc(c3)C(F)(F)F / Training
CHEMBL428594 / CCR2 / 1 / CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3ccc(F)cc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Prediction
CHEMBL388486 / CCR2 / 1 / CC(=O)Nc1nc(cs1)C(CCN2CCC(CC2)n3cnc4ccccc34)C(=O)NCc5cc(cc(c5)C(F)(F)F)C(F)(F)F / Training
CHEMBL438304 / CCR2 / 1 / C[C@H]1CN(CCC(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3csc(NC(=O)C)n3)CCC14C=Cc5ccccc45 / Training
CHEMBL230166 / CCR2 / 1 / CNC(=O)Nc1nc(cs1)C(CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL271290 / CCR2 / 1 / Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)cc1 / Prediction
CHEMBL521275 / CCR2 / 1 / CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)C(C1)NCc3ccc4[nH]ccc4c3 / Training
CHEMBL397997 / CCR2 / 1 / COC(=O)Nc1nc(cs1)[C@H](CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL230684 / CCR2 / 1 / CCC(=O)Nc1nc(cs1)C(CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL404259 / CCR2 / 1 / Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2)C(F)(F)F / Prediction
CHEMBL1089793 / CCR2 / 1 / Fc1ccc(F)c(c1)C(=O)N2CCN(CCN3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F)CC2 / Training
CHEMBL257066 / CCR2 / 1 / Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(C=C)cc3)C2)C(F)(F)F / Training
CHEMBL230794 / CCR2 / 1 / FC(F)(F)c1cc(CNC(=O)C(CCN2CCC(CC2)c3ccccc3)c4csc(NC(=O)C5CC5)n4)cc(c1)C(F)(F)F / Training
CHEMBL455683 / CCR2 / 1 / OC[C@H](C1CCN(CC1)C(=O)\C=C\c2cc(F)cc(F)c2)N3CCC(CC3)c4c[nH]c5ncccc45 / Prediction
CHEMBL255478 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL258246 / CCR2 / 1 / CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cccc(F)c3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL397747 / CCR2 / 1 / FC(F)(F)c1cc(CNC(=O)C(CCN2CCC(CC2)c3ccccc3)c4csc(NC=O)n4)cc(c1)C(F)(F)F / Training
CHEMBL441856 / CCR2 / 1 / C[C@H]1CN(CC[C@@H](C2CC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC[C@@]14C=Cc5ccccc45 / Prediction
CHEMBL237806 / CCR2 / 1 / Nc1ccc2[nH]cc(C3CCN(CC3)C(C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5)C(=O)O)c2c1 / Training
CHEMBL236930 / CCR2 / 1 / OC(=O)C(C1CCN(CC1)C(=O)\C=C\c2ccc(Cl)c(Cl)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL392120 / CCR2 / 1 / Cc1[nH]c2ccccc2c1C3CCN(CC3)C(C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5)C(=O)O / Training
CHEMBL257062 / CCR2 / 1 / Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)c(N)c3)C2)C(F)(F)F / Prediction
CHEMBL526859 / CCR2 / 1 / CCCCN1CCC(NC(=O)c2ccc(SC)cc2)C(C1)NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F / Training
CHEMBL495368 / CCR2 / 1 / CC(C)[C@@]1(CC[C@@H](C1)NC2CCOCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL449672 / CCR2 / 1 / CCCN1CCC(NCc2ccc(SC)cc2)C(C1)NC(=O)CNC(=O)c3cc(ccc3NC(=O)N4CCCC4)C(F)(F)F / Training
CHEMBL270959 / CCR2 / 1 / Nc1ccc(cc1C(=O)NCC(=O)N[C@H]2CCCC[C@H]2NC(=O)c3ccc(cc3)S(=O)(=O)N)C(F)(F)F / Prediction
CHEMBL481009 / CCR2 / 1 / CSc1ccc(cc1)C(=O)NC2CC(N)CCC2NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F / Training
CHEMBL391459 / CCR2 / 1 / OC(=O)C(C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL257064 / CCR2 / 1 / Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)C(F)(F)F / Training
CHEMBL494540 / CCR2 / 1 / CCCC1COCCC1N[C@H]2CC[C@](C2)(C(C)C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Prediction
CHEMBL389888 / CCR2 / 1 / CC(=O)Nc1nc(cs1)C(CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL270435 / CCR2 / 1 / COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)cc1N / Training
CHEMBL481202 / CCR2 / 1 / CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)C(C1)NCc3ccc(C)cc3 / Training
CHEMBL402723 / CCR2 / 1 / Oc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)cc1 / Prediction
CHEMBL388868 / CCR2 / 1 / CNC(=O)Nc1nc(cs1)[C@@H](CCN2CCC3(CC2)C=Cc4ccccc34)C(=O)NCc5cc(cc(c5)C(F)(F)F)C(F)(F)F / Training
CHEMBL496344 / CCR2 / 1 / CCCN1CCC(NC(=O)c2ccc(SC)cc2)C(C1)NC(=O)CNC(=O)c3cc(N)cc(c3)C(F)(F)F / Training
CHEMBL508015 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2cc(F)cc(F)c2)N3CCC(CC3)c4c[nH]c5ncccc45 / Training
CHEMBL508073 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2ccc(Cl)c(Cl)c2)N3CCC(CC3)c4c[nH]c5ncccc45 / Prediction
CHEMBL257173 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2ccc(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL255499 / CCR2 / 1 / COc1ccc2[nH]cc(C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5)c2c1 / Training
CHEMBL403033 / CCR2 / 1 / COc1cccc(c1)C2CCN(CC2)[C@@H]3CC[C@](C3)(C(C)C)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL255513 / CCR2 / 1 / CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cccnc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Prediction
CHEMBL255312 / CCR2 / 1 / CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cccc(O)c3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL497577 / CCR2 / 1 / CSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)cc1 / Training
CHEMBL271725 / CCR2 / 1 / Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)cc1N / Training
CHEMBL403281 / CCR2 / 1 / FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(C=C)cc3)C2 / Prediction
CHEMBL394955 / CCR2 / 1 / CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(CC3)C(C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5)C(=O)O)c2c1 / Training
CHEMBL388867 / CCR2 / 1 / CC(=O)Nc1nc(cs1)[C@@H](CCN2CCC3(CC2)C=Cc4ccccc34)C(=O)NCc5cc(cc(c5)C(F)(F)F)C(F)(F)F / Training
CHEMBL479642 / CCR2 / 1 / CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)C(C1)NCc3ccc(Cl)cc3 / Training
CHEMBL487238 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ncccc45 / Prediction
CHEMBL257628 / CCR2 / 1 / COc1ccc2[nH]cc(C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)\C=C\c5ccc(Cl)c(Cl)c5)c2c1 / Training
CHEMBL495151 / CCR2 / 1 / CC(C)[C@@]1(CC[C@@H](C1)NC2C(C)COCC2C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL396517 / CCR2 / 1 / Nc1nc(cs1)C(CCN2CCC3(CC2)C=Cc4ccccc34)C(=O)NCc5cc(cc(c5)C(F)(F)F)C(F)(F)F / Training
CHEMBL395721 / CCR2 / 1 / CC(C)C(=O)Nc1nc(cs1)C(CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Prediction
CHEMBL496432 / CCR2 / 1 / CSc1ccc(cc1)S(=O)(=O)C[C@@H]2C[C@H](N)CC[C@@H]2NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F / Training
CHEMBL226017 / CCR2 / 1 / FC(F)(F)c1cc(CNC(=O)[C@H]2CC[C@H](C2)N3CCC4(CC3)C=Cc5ccccc45)cc(c1)C(F)(F)F / Training
CHEMBL480621 / CCR2 / 1 / CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)C(C1)NCc3ccc(NC(=O)C)cc3 / Training
CHEMBL399616 / CCR2 / 1 / OC(=O)C(C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5cc(Cl)ccc45 / Prediction
CHEMBL526091 / CCR2 / 1 / CCCCN1CCC(NCc2ccc(SC)cc2)C(C1)NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F / Training
CHEMBL480228 / CCR2 / 1 / COc1ccc(CNC2CC(CCC2NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)N(C)C)cc1 / Training
CHEMBL247245 / CCR2 / 1 / Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)C(=O)NC(C)(C)C)c(C)c1 / Training
CHEMBL380258 / CCR2 / 1 / CN(C)CCCN(C)[C@H](C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2ccccc2 / Prediction
CHEMBL1093469 / CCR2 / 1 / FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]2CCN(CCN3CCN(CC3)C(=O)c4ccccc4)C2 / Training
CHEMBL1088874 / CCR2 / 1 / FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]2CCN(CCC3CCN(CC3)C(=O)c4ccccc4Cl)C2 / Training
CHEMBL438353 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)Nc2ccc(Cl)c(Cl)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL257385 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2cccc(Br)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Prediction
CHEMBL215020 / CCR2 / 1 / C[C@H]1CN(CC[C@H](CC2CC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC[C@@]14C=Cc5ccccc45 / Training
CHEMBL230727 / CCR2 / 1 / Nc1nc(cs1)C(CCN2CCC(CC2)c3ccc(F)cc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL404269 / CCR2 / 1 / COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)cc1O / Training
CHEMBL405633 / CCR2 / 1 / CCc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)cc1 / Prediction
CHEMBL403581 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)Nc2ccc(Cl)c(Cl)c2)N3CCC(CC3)c4c[nH]c5ccc(cc45)C(=O)O / Training
CHEMBL257768 / CCR2 / 1 / OC[C@@H](C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL255500 / CCR2 / 1 / COc1cccc2c(c[nH]c12)C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5 / Training
CHEMBL403250 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2cccc(c2)C(F)(F)F)N3CCC(CC3)c4c[nH]c5ccccc45 / Prediction
CHEMBL245686 / CCR2 / 1 / C[N+](C)(Cc1ccc(NC(=O)\C=C\c2ccc(cc2)c3ccc(cc3)C(F)(F)F)cc1)C4CCOCC4 / Training
CHEMBL247537 / CCR2 / 1 / Cc1ccc(cc1)c2ccc(\C=C\C(=O)Nc3ccc(C[N+](C)(C)C4CCOCC4)cc3)cc2 / Training
CHEMBL209411 / CCR2 / 1 / CN(C)CC\C=N\[C@H](C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2ccccc2 / Training
CHEMBL237754 / CCR2 / 1 / OC(=O)C(C1CCN(CC1)C(=O)Nc2ccc(OC(F)(F)F)cc2)N3CCC(CC3)c4c[nH]c5ccccc45 / Prediction
CHEMBL257063 / CCR2 / 1 / COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)cc1 / Training
CHEMBL1092921 / CCR2 / 1 / Fc1ccc(F)c(c1)C(=O)N2CCC(CCN3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F)CC2 / Training
CHEMBL481790 / CCR2 / 1 / CSc1ccc(cc1)C(=O)NC2CCNCC2NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F / Training
CHEMBL378195 / CCR2 / 1 / C[C@H]1CN(CC[C@@H](C2CCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC[C@@]14C=Cc5ccccc45 / Prediction
CHEMBL257065 / CCR2 / 1 / Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)cc1 / Training
CHEMBL393267 / CCR2 / 1 / CCNc1ccc(cc1C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C)C(F)(F)F / Training
CHEMBL209063 / CCR2 / 1 / CN(C)CCC[C@H](C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2ccccc2 / Training
CHEMBL231340 / CCR2 / 1 / C[C@H]1CN(CCC(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3csc(NC(=O)Cc4ccccn4)n3)CC[C@]15C=Cc6ccccc56 / Prediction
CHEMBL231252 / CCR2 / 1 / CC(=O)Nc1nc(cs1)C(CCN2CCCCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL213058 / CCR2 / 1 / C[C@H]1CN(CC[C@H](C2CC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC[C@@]14C=Cc5ccccc45 / Training
CHEMBL230507 / CCR2 / 1 / Nc1nc(cs1)[C@H](CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL389773 / CCR2 / 1 / CC(C)(C)OC(=O)Nc1nc(cs1)[C@@H](CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Prediction
CHEMBL455682 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)Nc2ccc(Cl)c(Cl)c2)N3CCC(CC3)c4c[nH]c5ncccc45 / Training
CHEMBL255209 / CCR2 / 1 / COc1cc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cc(ccc3N)C(F)(F)F)ccc1O / Training
CHEMBL252412 / CCR2 / 1 / C[C@H]1CN(CCC(C2CC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC[C@@]14C=Cc5ccccc45 / Training
CHEMBL231149 / CCR2 / 1 / C[C@H]1CN(CCC(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3csc(NC(=O)c4cccnc4)n3)CC[C@]15C=Cc6ccccc56 / Prediction
CHEMBL408908 / CCR2 / 1 / Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(O)c(N)c3)C2)C(F)(F)F / Training
CHEMBL397750 / CCR2 / 1 / CC(C)(C)OC(=O)Nc1nc(cs1)[C@H](CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL438514 / CCR2 / 1 / CC(=O)Nc1nc(cs1)C(CCN2CCN(CC2)c3ccccc3C)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL247455 / CCR2 / 1 / CC(C)NC(=O)Nc1ccc(cc1C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C)C(F)(F)F / Prediction
CHEMBL385540 / CCR2 / 1 / FC(F)(F)c1cc(CNC(=O)[C@@H](CCN2CCC3(CC2)C=Cc4ccccc34)C5CC5)cc(c1)C(F)(F)F / Training
CHEMBL236722 / CCR2 / 1 / OC(=O)C(C1CCN(CC1)C(=O)\C=C\c2ccc(cc2)C(F)(F)F)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL392097 / CCR2 / 1 / OC(=O)C(C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ccc(O)cc45 / Training
CHEMBL337246 / CCR2 / 1 / Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c(C)c1 / Prediction
CHEMBL398134 / CCR2 / 1 / CNc1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C / Training
CHEMBL230165 / CCR2 / 1 / FC(F)(F)c1cc(CNC(=O)C(CCN2CCC(CC2)c3ccccc3)c4csc(NC(=O)c5ccccc5)n4)cc(c1)C(F)(F)F / Training
CHEMBL518772 / CCR2 / 1 / CC(C)c1ccc(CNC2CC(CCC2NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)N(C)C)cc1 / Training
CHEMBL399617 / CCR2 / 1 / COc1ccc2[nH]cc(C3CCN(CC3)C(C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5)C(=O)O)c2c1 / Prediction
CHEMBL487070 / CCR2 / 1 / OC(=O)C(C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ncccc45 / Training
CHEMBL388869 / CCR2 / 1 / C[C@H]1CN(CCC(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3csc(NC(=O)c4ccccc4)n3)CC[C@]15C=Cc6ccccc56 / Training
CHEMBL396101 / CCR2 / 1 / CC(C)(C)C(=O)Nc1nc(cs1)C(CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL497780 / CCR2 / 1 / Nc1ccc(cc1C(=O)NCC(=O)NC2CNCCC2NCc3ccc(Cl)cc3)C(F)(F)F / Prediction
CHEMBL392814 / CCR2 / 1 / CCNc1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C / Training
CHEMBL247608 / CCR2 / 1 / Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(ccc2NCc3ccccc3)C(F)(F)F)C(=O)NC(C)(C)C)c(C)c1 / Training
CHEMBL438128 / CCR2 / 1 / C[C@H]1CN(CCC(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3csc(NC(=O)Cc4ccccc4)n3)CC[C@]15C=Cc6ccccc56 / Training
CHEMBL402749 / CCR2 / 1 / COC(=O)c1ccc2[nH]cc(C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5)c2c1 / Prediction
CHEMBL255680 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2ccc(Cl)c(Cl)c2)N3CCC(CC3)c4c[nH]c5ccc(F)cc45 / Training
CHEMBL257143 / CCR2 / 1 / CC(=O)OCC(C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL246804 / CCR2 / 1 / Cc1cc(Br)ccc1CNC[C@H](NC(=O)CNC(=O)c2cccc(c2N)C(F)(F)F)C(=O)NC(C)(C)C / Training
CHEMBL397647 / CCR2 / 1 / C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C3CCOCC3 / Prediction
CHEMBL230624 / CCR2 / 1 / Nc1nc(cs1)C(CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL428378 / CCR2 / 1 / OC(=O)C(C1CCN(CC1)C(=O)\C=C\c2cc(F)cc(F)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL392098 / CCR2 / 1 / OC(=O)C(C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5cc(F)ccc45 / Training
CHEMBL502515 / CCR2 / 1 / CCNC(=O)Nc1ccc(cc1C(=O)NCC(=O)N[C@H]2CCCC[C@H]2CS(=O)(=O)c3ccc(SC)cc3)C(F)(F)F / Prediction
CHEMBL257316 / CCR2 / 1 / FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Br)cc3)C2 / Training
CHEMBL270005 / CCR2 / 1 / CSc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)cc1 / Training
CHEMBL270906 / CCR2 / 1 / NS(=O)(=O)c1ccc(cc1)C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F / Training
CHEMBL272284 / CCR2 / 1 / Nc1ccc(I)cc1C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2 / Prediction
CHEMBL521697 / CCR2 / 1 / CC(C)[C@]1(CC[C@@H](C1)NC2CCSCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL1092929 / CCR2 / 1 / FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]2CCN(CCC3CCN(CC3)C(=O)c4ccccc4)C2 / Training
CHEMBL248188 / CCR2 / 1 / CC(C)CNc1ccc(cc1C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C)C(F)(F)F / Training
CHEMBL247621 / CCR2 / 1 / Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(N)cc(c2)C(F)(F)F)C(=O)NC(C)(C)C)c(C)c1 / Prediction
CHEMBL395289 / CCR2 / 1 / C[C@H]1CN(CCC(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3csc(NC(=O)Cc4cccs4)n3)CC[C@]15C=Cc6ccccc56 / Training
CHEMBL255408 / CCR2 / 1 / FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2 / Training
CHEMBL401608 / CCR2 / 1 / CC(C)(O)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cc(Cl)ncn3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL400517 / CCR2 / 1 / C[C@H]1CN(CCC(CC2CC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC[C@@]14C=Cc5ccccc45 / Prediction
CHEMBL208685 / CCR2 / 1 / CN(C)CCS[C@H](C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2ccccc2 / Training
CHEMBL442085 / CCR2 / 1 / OC(=O)C(C1CCN(CC1)C(=O)Nc2ccc(Cl)c(Cl)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL480620 / CCR2 / 1 / CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)C(C1)NCc3cccc(c3)C(F)(F)F / Training
CHEMBL335042 / CCR2 / 1 / CCN(Cc1ccc(NC(=O)C2=Cc3cc(ccc3CCC2)c4ccc(C)cc4)cc1)C5CCOCC5 / Prediction
CHEMBL252611 / CCR2 / 1 / C[C@H]1CN(CCC(C2CCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC[C@@]14C=Cc5ccccc45 / Training
CHEMBL247622 / CCR2 / 1 / Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(OC(F)(F)F)ccc2N)C(=O)NC(C)(C)C)c(C)c1 / Training
CHEMBL495149 / CCR2 / 1 / CC(C)[C@@]1(CC[C@@H](C1)NC2CCOC(C)C2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL229536 / CCR2 / 1 / Nc1nc(cs1)C(CCN2CCC(CC2)n3cnc4ccccc34)C(=O)NCc5cc(cc(c5)C(F)(F)F)C(F)(F)F / Prediction
CHEMBL1089881 / CCR2 / 1 / Fc1ccccc1C(=O)N2CCC(CCN3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F)CC2 / Training
CHEMBL411726 / CCR2 / 1 / FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@H]2CCCC[C@H]2NC(=O)c3ccc(I)cc3 / Training
CHEMBL398150 / CCR2 / 1 / CNC(=O)Nc1nc(cs1)[C@@H](CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL258204 / CCR2 / 1 / COc1ccc2c(c[nH]c2c1)C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)\C=C\c5ccc(Cl)c(Cl)c5 / Prediction
CHEMBL211775 / CCR2 / 1 / FC(F)(F)c1cc(CNC(=O)[C@@H](NCCN2CCCCC2)c3ccsc3)cc(c1)C(F)(F)F / Training
CHEMBL523054 / CCR2 / 1 / CC(C)[C@@]1(CC[C@@H](C1)NC2CCCOCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL393631 / CCR2 / 1 / C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C3CCCCC3 / Training
CHEMBL296609 / CCR2 / 1 / Cc1ccc2NC(=O)OC3(CCN(CCc4nc(oc4C)c5ccc(F)cc5)CC3)c2c1 / Prediction
CHEMBL209263 / CCR2 / 1 / Cc1ccc2NC(=O)OC3(CCN(CCc4coc(n4)c5ccc(F)cc5)CC3)c2c1 / Training
CHEMBL230791 / CCR2 / 1 / CC(=O)Nc1nc(cs1)C(CCN2CCN(CC2)c3ccc(F)cc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL271935 / CCR2 / 1 / COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)cc1 / Training
CHEMBL226376 / CCR2 / 1 / FC(F)(F)c1cc(CNC(=O)[C@H]2CC[C@H](C2)N3CCC(CC3)c4ccccc4)cc(c1)C(F)(F)F / Prediction
CHEMBL246407 / CCR2 / 1 / CCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)C(=O)NC(C)(C)C)c(C)c1 / Training
CHEMBL402056 / CCR2 / 1 / CN(C)c1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)C(=O)NC(C)(C)C)c(C)c1 / Training
CHEMBL495165 / CCR2 / 1 / CC(C)[C@@]1(CC[C@@H](C1)NC2CCSC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL230824 / CCR2 / 1 / CS(=O)(=O)Nc1nc(cs1)C(CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Prediction
CHEMBL397717 / CCR2 / 1 / C[C@H]1CN(CCC(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3csc(NC(=O)C4Cc5ccccc45)n3)CC[C@]16C=Cc7ccccc67 / Training
CHEMBL398747 / CCR2 / 1 / Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(c2N)C(F)(F)F)C(=O)N)c(C)c1 / Training
CHEMBL380190 / CCR2 / 1 / C[C@H](CCN1CCC2(CC1)C=Cc3ccccc23)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL215394 / CCR2 / 1 / FC(F)(F)c1cc(CNC(=O)[C@@H](CCN2CCC3(CC2)C=Cc4ccccc34)CC=C)cc(c1)C(F)(F)F / Prediction
CHEMBL215654 / CCR2 / 1 / FC(F)(F)c1cc(CNC(=O)C(CCN2CCC3(CC2)C=Cc4ccccc34)C5CC5)cc(c1)C(F)(F)F / Training
CHEMBL402955 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ccc(F)cc45 / Training
CHEMBL255266 / CCR2 / 1 / OCC(C1CCN(CC1)C(=O)Nc2cc(F)cc(F)c2)N3CCC(CC3)c4c[nH]c5ccccc45 / Training
CHEMBL246520 / CCR2 / 1 / C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C3CCCC3 / Prediction
CHEMBL255511 / CCR2 / 1 / CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cccc(c3)C(=O)O)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL388949 / CCR2 / 1 / CC(=O)Nc1nc(cs1)[C@@H](CCN2CCC(CC2)c3ccccc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL214641 / CCR2 / 1 / CCC[C@H](CCN1CCC(CC1)c2ccccc2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F / Training
CHEMBL404837 / CCR2 / 1 / Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2)[N+](=O)[O-] / Prediction
CHEMBL272283 / CCR2 / 1 / Nc1ccc(OC(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2 / Training
CHEMBL256954 / CCR2 / 1 / CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3ccncn3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL402624 / CCR2 / 1 / CC(C)(O)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cccc(c3)C(=O)O)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL385824 / CCR2 / 1 / CC1CN(CC[C@H](C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccc(F)cc3)CCC14C=Cc5ccccc45 / Prediction
CHEMBL388380 / CCR2 / 1 / C[C@@]1(CC[C@H](C1)N2CCC3(CC2)C=Cc4ccccc34)C(=O)NCc5cc(cc(c5)C(F)(F)F)C(F)(F)F / Training
CHEMBL246406 / CCR2 / 1 / COc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)C(=O)NC(C)(C)C)c(C)c1 / Training
CHEMBL215093 / CCR2 / 1 / CC(C)[C@H](CCN1CCC2(CC1)C=Cc3ccccc23)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL400196 / CCR2 / 1 / Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)C(=O)NC(C)(C)C)c(C)c1 / Prediction
CHEMBL214825 / CCR2 / 1 / CC(O)C(CCN1CC[C@@]2(C=Cc3ccccc23)[C@@H](C)C1)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Training
CHEMBL402801 / CCR2 / 1 / COC(=O)c1ccc2[nH]cc(C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)Nc5ccc(Cl)c(Cl)c5)c2c1 / Training
CHEMBL401744 / CCR2 / 1 / COc1ccc2c(c[nH]c2c1)C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)\C=C\c5cc(F)c(F)c(F)c5 / Training
CHEMBL257160 / CCR2 / 1 / CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cccnn3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F / Prediction
CHEMBL237805 / CCR2 / 1 / OC(=O)C(C1CCN(CC1)C(=O)\C=C\c2cc(F)c(F)c(F)c2)N3CCC(CC3)c4c[nH]c5ccc(F)cc45 / Training
Aceclofenac / CCR2 / -1 / Clc2cccc(Cl)c2Nc1ccccc1CC(=O)OCC(=O)O / Training
Acetaminophen / CCR2 / -1 / Oc1ccc(NC(C)=O)cc1 / Training
Acetazolamide / CCR2 / -1 / O=S(N)(=O)c1nnc(NC(C)=O)s1 / Prediction
Acetophenazine / CCR2 / -1 / CC(=O)c2cc3N(CCCN1CCN(CCO)CC1)c4ccccc4Sc3cc2 / Training
Alprazolam / CCR2 / -1 / Clc1cc2C(=NCc3nnc(C)n3c2cc1)c4ccccc4 / Training
Amantadine / CCR2 / -1 / NC13CC2CC(CC(C1)C2)C3 / Training
Ambenonium / CCR2 / -1 / Clc2ccccc2C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC / Prediction
Amineptine / CCR2 / -1 / O=C(O)CCCCCCNC2c3ccccc3CCc1ccccc12 / Training
Amiodarone / CCR2 / -1 / CCN(CC)CCOc1c(I)cc(cc1I)C(=O)c2c3ccccc3oc2CCCC / Training
Amitriptyline / CCR2 / -1 / CN(C)CC\C=C1\c3ccccc3CCc2ccccc12 / Training
Amlodipine / CCR2 / -1 / O=C(OC)C1=C(C)NC(COCCN)=C(C1c2ccccc2Cl)C(=O)OCC / Prediction
Amoxapine / CCR2 / -1 / Clc1ccc2Oc4ccccc4N=C(c2c1)N3CCNCC3 / Training
Aprobarbital / CCR2 / -1 / O=C1NC(=O)NC(=O)C1(CC=C)C(C)C / Training
Artane / CCR2 / -1 / OC(CCN1CCCCC1)(c2ccccc2)C3CCCCC3 / Training
Aspirin / CCR2 / -1 / O=C(C)Oc1ccccc1C(=O)O / Prediction
Atenolol / CCR2 / -1 / CC(C)NCC(O)COc1ccc(cc1)CC(N)=O / Training
Atropine / CCR2 / -1 / CN3C1CCC3C[C@@H](C1)OC(=O)C(CO)c2ccccc2 / Training
Baclofen / CCR2 / -1 / Clc1ccc(cc1)C(CN)CC(=O)O / Training
Beclomethasone / CCR2 / -1 / OCC(=O)[C@@]4(O)[C@@H](C)CC3C2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(Cl)[C@@H](O)C[C@@]34C / Prediction
Benzonatate / CCR2 / -1 / O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1ccc(NCCCC)cc1 / Training
Biperiden / CCR2 / -1 / OC(CCN1CCCCC1)(c2ccccc2)C4CC3C=CC4C3 / Training
Bromocriptine / CCR2 / -1 / Brc3nc2cccc1C4=C[C@H](CN(C)C4Cc3c12)C(=O)N[C@@]7(O[C@]6(O)N([C@@H](CC(C)C)C(=O)N5CCCC56)C7=O)C(C)C / Training
Buclizine / CCR2 / -1 / CC(C)(C)c1ccc(cc1)CN2CCN(CC2)C(c3ccc(Cl)cc3)c4ccccc4 / Prediction
Budesonide / CCR2 / -1 / OCC(=O)[C@@]53OC(O[C@@H]5CC2C1CCC4=CC(=O)C=C[C@]4(C)C1[C@@H](O)C[C@@]23C)CCC / Training
Buprenorphine / CCR2 / -1 / CC(C)(C)C(C)(O)[C@H]1C[C@]75CC[C@]1(OC)[C@@H]2Oc4c(O)ccc3C[C@H]7[N@](CC[C@]25c34)CC6CC6 / Training
Caffeine / CCR2 / -1 / O=C2c1n(C)cnc1N(C)C(=O)N2C / Training
Cantil / CCR2 / -1 / O=C(OC1CCC[N+](C)(C)C1)C(O)(c2ccccc2)c3ccccc3 / Prediction
Captopril / CCR2 / -1 / OC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS / Training
Carbachol / CCR2 / -1 / C[N+](C)(C)CCOC(=O)N / Training
Carbamazepine / CCR2 / -1 / NC(=O)N2c3ccccc3C=Cc1ccccc12 / Training
Carbidopa / CCR2 / -1 / Oc1ccc(C[C@](C)(NN)C(=O)O)cc1O / Prediction
Carisoprodol / CCR2 / -1 / O=C(NC(C)C)OCC(C)(COC(=O)N)CCC / Training
Carvedilol / CCR2 / -1 / COc4ccccc4OCCNCC(O)COc2cccc3nc1ccccc1c23 / Training
Cefoperazone / CCR2 / -1 / O=C1C(=O)N(CC)CCN1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]5C(=O)N4C5SCC(CSc3nnnn3C)=C4C(=O)O / Training
Chloral hydrate / CCR2 / -1 / ClC(Cl)(Cl)C(O)O / Prediction
Chlordiazepoxide / CCR2 / -1 / Clc1ccc2N=C(C[N+]([O-])=C(c2c1)c3ccccc3)NC / Training
Chlorpromazine / CCR2 / -1 / CN(C)CCCN1c3ccccc3Sc2ccc(Cl)cc12 / Training
Chlorpropamide / CCR2 / -1 / O=S(=O)(NC(=O)NCCC)c1ccc(Cl)cc1 / Training
Chlorthalidone / CCR2 / -1 / NS(=O)(=O)c1cc(ccc1Cl)C3(O)NC(=O)c2ccccc23 / Prediction
Citalopram / CCR2 / -1 / CN(C)CCCC2(OCc1cc(ccc12)C#N)c3ccc(F)cc3 / Training
Clidinium / CCR2 / -1 / OC(c1ccccc1)(c2ccccc2)C(=O)OC4C[N+]3(C)CCC4CC3 / Training
Clobazam / CCR2 / -1 / Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c3ccccc3 / Training
Clofazimine / CCR2 / -1 / Clc1ccc(cc1)NC3=CC4=Nc2ccccc2N(C4=C\C3=N\C(C)C)c5ccc(Cl)cc5 / Prediction
Clomipramine / CCR2 / -1 / CN(C)CCCN2c3ccccc3CCc1ccc(Cl)cc12 / Training
Clonidine / CCR2 / -1 / Clc2cccc(Cl)c2\N=C1/NCCN1 / Training
Codeine / CCR2 / -1 / COc1ccc2C[C@H]5[N@@](C)CC[C@@]43C5C=C[C@H](O)[C@@H]4Oc1c23 / Training
Colchicine / CCR2 / -1 / CC(=O)N[C@H]2CCc3cc(OC)c(OC)c(OC)c3C1=CC=C(OC)C(=O)C=C12 / Prediction
Cromolyn / CCR2 / -1 / O=C(O)C=4Oc3cccc(OCC(O)COc1cccc2OC(=CC(=O)c12)C(=O)O)c3C(=O)C=4 / Training
Cyclizine / CCR2 / -1 / CN1CCN(CC1)C(c2ccccc2)c3ccccc3 / Training
Cyclosporin / CCR2 / -1 / CC(C\C=C\C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)C(C)C / Training
Desipramine / CCR2 / -1 / CNCCCN2c3ccccc3CCc1ccccc12 / Prediction
Dexchlorpheniramine / CCR2 / -1 / Clc1ccc(cc1)C(CCN(C)C)c2ccccn2 / Training
Dextropropoxyphene / CCR2 / -1 / CN(C)CC(C)C(OC(=O)CC)(Cc1ccccc1)c2ccccc2 / Training
Diazepam / CCR2 / -1 / Clc1ccc2c(c1)C(=NCC(=O)N2C)c3ccccc3 / Training
Diflucortolone / CCR2 / -1 / OCC(=O)[C@H]4[C@H](C)CC3C2C[C@H](F)C1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@@]34C / Prediction
Dimercaprol / CCR2 / -1 / OCC(S)CS / Training
Diphenhydramine / CCR2 / -1 / CN(C)CCOC(c1ccccc1)c2ccccc2 / Training
Diphenidol / CCR2 / -1 / OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3 / Training
Dobutamine / CCR2 / -1 / Oc2ccc(CCNC(C)CCc1ccc(O)cc1)cc2O / Prediction
Dofetilide / CCR2 / -1 / CS(=O)(=O)Nc1ccc(cc1)CCN(C)CCOc2ccc(cc2)NS(C)(=O)=O / Training
Domperidone / CCR2 / -1 / Clc4cc5NC(=O)N(C3CCN(CCCN1c2ccccc2NC1=O)CC3)c5cc4 / Training
Dopamine / CCR2 / -1 / Oc1ccc(CCN)cc1O / Training
Doxepin / CCR2 / -1 / CN(C)CC\C=C1/c3ccccc3OCc2ccccc12 / Prediction
Dronabinol / CCR2 / -1 / CCCCCc3cc2OC(C)(C)C1CCC(C)=CC1c2c(O)c3 / Training
Droxicam / CCR2 / -1 / O=C(N2C3=NC=CC=C3)C(N1C)=C(OC2=O)C(C=CC=C4)=C4S1(=O)=O / Training
Efavirenz / CCR2 / -1 / FC(F)(F)[C@@]3(C#CC1CC1)OC(=O)Nc2ccc(Cl)cc23 / Training
Entacapone / CCR2 / -1 / Oc1cc(\C=C(/C#N)C(=O)N(CC)CC)cc([N+]([O-])=O)c1O / Prediction
Epinephrine / CCR2 / -1 / Oc1ccc(cc1O)[C@@H](O)CNC / Training
Eprosartan / CCR2 / -1 / OC(=O)C(/Cc1cccs1)=C/c3cnc(CCCC)n3Cc2ccc(cc2)C(=O)O / Training
Ergotamine / CCR2 / -1 / CN2C[C@@H](C=C1c3cccc4ncc(CC12)c34)C(=O)N[C@]8(C)O[C@]7(O)N([C@@H](Cc5ccccc5)C(=O)N6CCCC67)C8=O / Training
Estazolam / CCR2 / -1 / Clc2cc3C(=NCc1nncn1c3cc2)c4ccccc4 / Prediction
Ethosuximide / CCR2 / -1 / CC1(CC)CC(=O)NC1=O / Training
Etodolac / CCR2 / -1 / O=C(O)CC3(CC)OCCc2c3nc1c(cccc12)CC / Training
Felbamate / CCR2 / -1 / NC(=O)OCC(COC(N)=O)c1ccccc1 / Training
Fenoprofen / CCR2 / -1 / O=C(O)C(C)c2cc(Oc1ccccc1)ccc2 / Prediction
Fentanyl / CCR2 / -1 / CCC(=O)N(C2CCN(CCc1ccccc1)CC2)c3ccccc3 / Training
Fexofenadine / CCR2 / -1 / O=C(O)C(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 / Training
Flecainide / CCR2 / -1 / FC(F)(F)COc2cc(C(=O)NCC1CCCCN1)c(OCC(F)(F)F)cc2 / Training
Flunarizine / CCR2 / -1 / Fc1ccc(cc1)C(c2ccc(F)cc2)N3CCN(CC3)C/C=C/c4ccccc4 / Prediction
Flunisolide / CCR2 / -1 / OCC(=O)[C@@]54OC(C)(C)O[C@@H]5CC3C2C[C@H](F)C1=CC(=O)C=C[C@]1(C)C2[C@@H](O)C[C@@]34C / Training
Fluoxetine / CCR2 / -1 / FC(F)(F)c2ccc(OC(CCNC)c1ccccc1)cc2 / Training
Fluphenazine / CCR2 / -1 / FC(F)(F)c2cc3N(CCCN1CCN(CCO)CC1)c4ccccc4Sc3cc2 / Training
Flurazepam / CCR2 / -1 / Fc3ccccc3C2=NCC(=O)N(CCN(CC)CC)c1ccc(Cl)cc12 / Prediction
Fluticasone propionate / CCR2 / -1 / O=C(SCF)[C@@]4(OC(=O)CC)[C@H](C)CC3C2C[C@H](F)C1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@@]34C / Training
Fluvoxamine / CCR2 / -1 / FC(F)(F)c1ccc(cc1)C(\CCCCOC)=N\OCCN / Training
Gabapentin / CCR2 / -1 / NCC1(CC(=O)O)CCCCC1 / Training
Gestodene / CCR2 / -1 / O=C2CCC3C4CC[C@@]1(CC)C(C=C[C@@]1(O)C#C)C4CCC3=C2 / Prediction
Glutethimide / CCR2 / -1 / CCC1(CCC(=O)NC1=O)c2ccccc2 / Training
Glycopyrrolate / CCR2 / -1 / C[N+]3(C)CCC(OC(=O)C(O)(c1ccccc1)C2CCCC2)C3 / Training
Guanadrel / CCR2 / -1 / N=C(N)NCC2COC1(CCCCC1)O2 / Training
Halazepam / CCR2 / -1 / FC(F)(F)CN2c1ccc(Cl)cc1C(=NCC2=O)c3ccccc3 / Prediction
Halofantrine / CCR2 / -1 / CCCCN(CCCC)CCC(O)c2cc1c(Cl)cc(Cl)cc1c3cc(ccc23)C(F)(F)F / Training
Haloperidol / CCR2 / -1 / Fc1ccc(cc1)C(=O)CCCN2CCC(O)(CC2)c3ccc(Cl)cc3 / Training
Halothane / CCR2 / -1 / BrC(Cl)C(F)(F)F / Training
Hydromorphone / CCR2 / -1 / O=C1CCC3[C@H]2Cc5ccc(O)c4O[C@@H]1[C@]3(CC[N@@]2C)c45 / Prediction
Hydroxyzine / CCR2 / -1 / Clc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCOCCO / Training
Ibuprofen / CCR2 / -1 / CC(C(=O)O)c1ccc(CC(C)C)cc1 / Training
Imipramine / CCR2 / -1 / CN(C)CCCN2c3ccccc3CCc1ccccc12 / Training
Indapamide / CCR2 / -1 / NS(=O)(=O)c1cc(ccc1Cl)C(=O)NN2c3ccccc3CC2C / Prediction
Indomethacin / CCR2 / -1 / Clc1ccc(cc1)C(=O)n3c2ccc(cc2c(CC(=O)O)c3C)OC / Training
Irbesartan / CCR2 / -1 / CCCCC5=NC1(CCCC1)C(=O)N5Cc2ccc(cc2)c3ccccc3c4nnnn4 / Training
Isoetharine / CCR2 / -1 / Oc1ccc(cc1O)C(O)C(CC)NC(C)C / Training
Isoproterenol / CCR2 / -1 / Oc1ccc(cc1O)C(O)CNC(C)C / Prediction
Isosorbide / CCR2 / -1 / [O-][N+](=O)O[C@H]2COC1C2OCC1O[N+]([O-])=O / Training
Ketamine / CCR2 / -1 / CNC1(CCCCC1=O)c2ccccc2Cl / Training
Ketazolam / CCR2 / -1 / O=C2C=C(C)OC3(c1cc(Cl)ccc1N(C)C(=O)CN23)c4ccccc4 / Training
Ketorolac / CCR2 / -1 / O=C(O)C1CCn2c(ccc12)C(=O)c3ccccc3 / Prediction
Labetalol / CCR2 / -1 / O=C(N)c1cc(ccc1O)C(O)CNC(C)CCc2ccccc2 / Training
Lacidipine / CCR2 / -1 / CC(N2)=C(C(OCC)=O)C(C(C(OCC)=O)=C2C)C(C=CC=C1)=C1/C=C/C(OC(C)(C)C)=O / Training
Lamotrigine / CCR2 / -1 / Clc1cccc(c1Cl)c2nnc(N)nc2N / Training
Leuprorelin / CCR2 / -1 / O=C(NCC)[C@@H]6CCCN6C(=O)C(N)CCCNC(=N)NC(=O)C(CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc3cnc2ccccc23)NC(=O)C(Cc4cncn4)NC(=O)C5CCC(=O)N5 / Prediction
Levodopa / CCR2 / -1 / Oc1ccc(C[C@H](N)C(=O)O)cc1O / Training
Lidocaine / CCR2 / -1 / O=C(Nc1c(C)cccc1C)CN(CC)CC / Training
Lofepramine / CCR2 / -1 / Clc1ccc(cc1)C(=O)CN(C)CCCN3c4ccccc4CCc2ccccc23 / Training
Loratadine / CCR2 / -1 / Clc3cc4CCc1cccnc1C(=C2/CCN(CC2)C(=O)OCC)\c4cc3 / Prediction
Lorazepam / CCR2 / -1 / Clc3ccccc3C2=NC(O)C(=O)Nc1ccc(Cl)cc12 / Training
Loxapine / CCR2 / -1 / CN1CCN(CC1)C3=Nc4ccccc4Oc2ccc(Cl)cc23 / Training
Maprotiline / CCR2 / -1 / CNCCCC24CCC(c1ccccc12)c3ccccc34 / Training
Meclizine / CCR2 / -1 / Cc1cccc(c1)CN2CCN(CC2)C(c3ccc(Cl)cc3)c4ccccc4 / Prediction
Medroxyprogesterone / CCR2 / -1 / CC(=O)[C@@]2(O)CCC1C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]12C / Training
Mefenamic acid / CCR2 / -1 / O=C(O)c2ccccc2Nc1cccc(C)c1C / Training
Melfalan / CCR2 / -1 / O=C(O)[C@@H](N)Cc1ccc(cc1)N(CCCl)CCCl / Training
Meprobamate / CCR2 / -1 / O=C(N)OCC(C)(COC(=O)N)CCC / Prediction
Methamphetamine / CCR2 / -1 / C[C@H](NC)Cc1ccccc1 / Training
Methantheline / CCR2 / -1 / CC[N+](C)(CC)CCOC(=O)C1c3ccccc3Oc2ccccc12 / Training
Methocarbamol / CCR2 / -1 / NC(=O)OCC(O)COc1ccccc1OC / Training
Methoxyflurane / CCR2 / -1 / ClC(Cl)C(F)(F)OC / Prediction
Methscopolamine / CCR2 / -1 / OC[C@H](c1ccccc1)C(=O)OC2CC3C4OC4C(C2)[N+]3(C)C / Training
Methsuximide / CCR2 / -1 / CC1(CC(=O)N(C)C1=O)c2ccccc2 / Training
Methylphenidate / CCR2 / -1 / O=C(OC)C(C1CCCCN1)c2ccccc2 / Training
Methysergide / CCR2 / -1 / CC[C@@H](CO)NC(=O)[C@@H]4C=C1C(Cc2cn(C)c3cccc1c23)N(C)C4 / Prediction
Metoclopramide / CCR2 / -1 / Nc1cc(OC)c(cc1Cl)C(=O)NCCN(CC)CC / Training
Metoprolol / CCR2 / -1 / CC(C)NCC(O)COc1ccc(cc1)CCOC / Training
Midodrine / CCR2 / -1 / COc1ccc(cc1C(O)CNC(=O)CN)OC / Training
Mirtazapine / CCR2 / -1 / CN1CC2N(CC1)c4ncccc4Cc3ccccc23 / Prediction
Modafinil / CCR2 / -1 / O=S(CC(N)=O)C(c1ccccc1)c2ccccc2 / Training
Montelukast / CCR2 / -1 / CC(C)(O)c5ccccc5CC[C@@H](SCC1(CC(=O)O)CC1)c2cccc(c2)/C=C/c3ccc4ccc(Cl)cc4n3 / Training
Moricizine / CCR2 / -1 / O=C(OCC)Nc1cc2N(c3ccccc3Sc2cc1)C(=O)CCN4CCOCC4 / Training
Morphine / CCR2 / -1 / Oc1ccc2C[C@H]4N(C)CC[C@@]35[C@@H](Oc1c23)[C@@H](O)C=C[C@@H]45 / Prediction
Nadolol / CCR2 / -1 / CC(C)(C)NCC(O)COc2cccc1C[C@@H](O)[C@@H](O)Cc12 / Training
Nalbuphine / CCR2 / -1 / Oc1ccc2C[C@H]4[N@](CC[C@@]35[C@@H](Oc1c23)[C@@H](O)CC[C@@]45O)CC6CCC6 / Training
Nalmefene / CCR2 / -1 / C=C1CC[C@@]6(O)[C@H]3Cc5ccc(O)c4O[C@@H]1[C@]6(CC[N@@]3CC2CC2)c45 / Training
Naloxone / CCR2 / -1 / O=C1CC[C@@]5(O)[C@H]2Cc4ccc(O)c3O[C@@H]1[C@]5(CC[N@@]2CC=C)c34 / Prediction
Naproxen / CCR2 / -1 / O=C(O)[C@@H](C)c1ccc2cc(ccc2c1)OC / Training
Nefazodone / CCR2 / -1 / Clc1cccc(c1)N4CCN(CCCN3N=C(CC)N(CCOc2ccccc2)C3=O)CC4 / Training
Neostigmine / CCR2 / -1 / O=C(Oc1cccc(c1)[N+](C)(C)C)N(C)C / Training
Nifedipine / CCR2 / -1 / CC(N2)=C(C(OC)=O)C(C(C(OC)=O)=C2C)C1=CC=CC=C1[N+]([O-])=O / Prediction
Nitroglycerin / CCR2 / -1 / O=[N+]([O-])OC(CO[N+]([O-])=O)CO[N+](=O)[O-] / Training
Olanzapine / CCR2 / -1 / CN1CCN(CC1)C2=Nc4ccccc4Nc3sc(C)cc23 / Training
Oxaprozin / CCR2 / -1 / OC(=O)CCc1nc(c(o1)c2ccccc2)c3ccccc3 / Training
Oxazepam / CCR2 / -1 / Clc1ccc2NC(=O)C(O)N=C(c2c1)c3ccccc3 / Prediction
Oxcarbazepine / CCR2 / -1 / NC(=O)N3c1ccccc1C(=O)Cc2ccccc23 / Training
Oxprenolol / CCR2 / -1 / CC(C)NCC(O)COc1ccccc1OCC=C / Training
Oxycodone / CCR2 / -1 / O=C1CC[C@@]5(O)[C@H]2Cc4ccc(OC)c3O[C@@H]1[C@]5(CC[N@@]2C)c34 / Training
Paramethasone / CCR2 / -1 / OCC(=O)[C@@]4(O)[C@H](C)CC3C2C[C@H](F)C1=CC(=O)C=C[C@]1(C)C2[C@@H](O)C[C@@]34C / Prediction
Paroxetine / CCR2 / -1 / Fc1ccc(cc1)[C@@H]4CCNC[C@H]4COc2ccc3OCOc3c2 / Training
Pecazine / CCR2 / -1 / CN1CCCC(C1)CN2c4ccccc4Sc3ccccc23 / Training
Penbutolol / CCR2 / -1 / CC(C)(C)NC[C@H](O)COc1ccccc1C2CCCC2 / Training
Pergolide / CCR2 / -1 / CSC[C@@H]4CC1C(Cc2cnc3cccc1c23)N(C4)CCC / Prediction
Phenelzine / CCR2 / -1 / NNCCc1ccccc1 / Training
Phensuximide / CCR2 / -1 / O=C1C(CC(=O)N1C)c2ccccc2 / Training
Phentolamine / CCR2 / -1 / Cc1ccc(cc1)N(CC2=NCCN2)c3cc(O)ccc3 / Training
Phenylbutazone / CCR2 / -1 / O=C3C(CCCC)C(=O)N(c1ccccc1)N3c2ccccc2 / Prediction
Phenytoin / CCR2 / -1 / O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 / Training
Pilocarpine / CCR2 / -1 / Cn2cncc2C[C@H]1COC(=O)[C@H]1CC / Training
Pimozide / CCR2 / -1 / Fc1ccc(cc1)C(CCCN2CCC(CC2)N3c4ccccc4NC3=O)c5ccc(F)cc5 / Training
Pindolol / CCR2 / -1 / CC(C)NCC(O)COc2cccc1nccc12 / Prediction
Pramipexole / CCR2 / -1 / CCCN[C@@H]1Cc2sc(N)nc2CC1 / Training
Probenecid / CCR2 / -1 / O=S(=O)(N(CCC)CCC)c1ccc(cc1)C(=O)O / Training
Procarazine / CCR2 / -1 / CC(C)NC(=O)c1ccc(CNNC)cc1 / Training
Prochlorperazine / CCR2 / -1 / CN1CCN(CC1)CCCN2c4ccccc4Sc3ccc(Cl)cc23 / Prediction
Procyclidine / CCR2 / -1 / OC(CCN1CCCC1)(c2ccccc2)C3CCCCC3 / Training
Promazine / CCR2 / -1 / CN(C)CCCN1c3ccccc3Sc2ccccc12 / Training
Propantheline / CCR2 / -1 / CC(C)[N+](C)(CCOC(=O)C1c3ccccc3Oc2ccccc12)C(C)C / Training
Pseudoephedrine / CCR2 / -1 / OC(C(C)NC)c1ccccc1 / Prediction
Pyrantel / CCR2 / -1 / CN2CCCN=C2/C=C/c1cccs1 / Training
Pyridostigmine / CCR2 / -1 / O=C(Oc1ccc[n+](C)c1)N(C)C / Training
Quazepam / CCR2 / -1 / Fc3ccccc3C2=NCC(=S)N(CC(F)(F)F)c1ccc(Cl)cc12 / Training
Quinidine / CCR2 / -1 / COc1cc2c(cc1)nccc2[C@H](O)C4CC3CCN4CC3C=C / Prediction
Ranitidine / CCR2 / -1 / [O-][N+](=O)\C=C(/NC)NCCSCc1ccc(CN(C)C)o1 / Training
Rifampin / CCR2 / -1 / CN1CCN(CC1)/N=C/c3c2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]5(C)Oc4c(C)c(O)c(c2O)c(c3O)c4C5=O / Training
Risperidone / CCR2 / -1 / FC3=CC1=C(C=C3)C(C2CCN(CCC4=C(C)N=C5N(CCCC5)C4=O)CC2)=NO1 / Training
Ropinirole / CCR2 / -1 / CCCN(CCC)CCc1cccc2NC(=O)Cc12 / Prediction
Salbutamol / CCR2 / -1 / OCc1cc(ccc1O)C(O)CNC(C)(C)C / Training
Salmeterol / CCR2 / -1 / OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc2ccccc2 / Training
Selegiline / CCR2 / -1 / C#CCN(C)[C@H](C)Cc1ccccc1 / Training
Sertraline / CCR2 / -1 / Clc1ccc(cc1Cl)[C@@H]3CC[C@H](NC)c2ccccc23 / Prediction
Sotalol / CCR2 / -1 / O=S(C)(=O)Nc1ccc(cc1)C(O)CNC(C)C / Training
Sulfinpyrazone / CCR2 / -1 / O=C4C(CCS(=O)c1ccccc1)C(=O)N(c2ccccc2)N4c3ccccc3 / Training
Tegafur / CCR2 / -1 / FC1=CN(C(=O)NC1=O)C2CCCO2 / Training
Temazepam / CCR2 / -1 / Clc1ccc2c(c1)C(=NC(O)C(=O)N2C)c3ccccc3 / Prediction
Terpin / CCR2 / -1 / C[C@@]1(O)CC[C@@H](CC1)C(C)(C)O / Training
Theophylline / CCR2 / -1 / O=C(N2C)C(NC=N1)=C1N(C)C2=O / Training
Tolbutamide / CCR2 / -1 / Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCCC / Training
Tolcapone / CCR2 / -1 / Oc1cc(cc([N+]([O-])=O)c1O)C(=O)c2ccc(C)cc2 / Prediction
Tranylcypromine / CCR2 / -1 / N[C@@H]2C[C@H]2c1ccccc1 / Training
Trazodone / CCR2 / -1 / Clc1cccc(c1)N2CCN(CC2)CCCN3N=C4C=CC=CN4C3=O / Training
Triamcinolone / CCR2 / -1 / OCC(=O)[C@@]3(O)[C@H](O)C[C@H]2[C@@H]4CCC1=CC(=O)C=C[C@]1(C)[C@@]4(F)C(O)C[C@@]23C / Training
Triazolam / CCR2 / -1 / Clc4ccccc4C1=NCc3nnc(C)n3c2ccc(Cl)cc12 / Prediction
Trifluoperazine / CCR2 / -1 / FC(F)(F)c2cc3N(CCCN1CCN(C)CC1)c4ccccc4Sc3cc2 / Training
Triflupromazine / CCR2 / -1 / FC(F)(F)c1cc2N(CCCN(C)C)c3ccccc3Sc2cc1 / Training
Trimipramine / CCR2 / -1 / CN(C)CC(C)CN2c3ccccc3CCc1ccccc12 / Training
Valproic acid / CCR2 / -1 / CCCC(CCC)C(=O)O / Prediction
Vancomycin / CCR2 / -1 / O=C(O)[C@@H]%10NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c7ccc(Oc5cc6cc(Oc1ccc(cc1Cl)[C@H]2O)c5OC4OC(CO)C(O)C(O)C4OC3CC(C)(N)C(O)C(C)O3)c(Cl)c7)c8ccc(O)c(c8)c9c(O)cc(O)cc9%10 / Training
Venlafaxine / CCR2 / -1 / OC1(CCCCC1)C(CN(C)C)c2ccc(OC)cc2 / Training
Verapamil / CCR2 / -1 / COc1cc(ccc1OC)C(C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C / Training
Wytensin / CCR2 / -1 / Clc1cccc(Cl)c1/C=N/NC(=N)N / Prediction
Zafirlukast / CCR2 / -1 / Cc1ccccc1S(=O)(=O)NC(=O)c5ccc(Cc3cn(C)c2ccc(cc23)NC(=O)OC4CCCC4)c(OC)c5 / Training
Zaleplon / CCR2 / -1 / CC(=O)N(CC)c1cccc(c1)c2ccnc3c(cnn23)C#N / Training
Zileuton / CCR2 / -1 / NC(=O)N(O)C(C)c1cc2ccccc2s1 / Training
Zonisamide / CCR2 / -1 / NS(=O)(=O)Cc2noc1ccccc12 / Prediction
Zopiclone / CCR2 / -1 / CN1CCN(CC1)C(=O)OC4c2nccnc2C(=O)N4c3ccc(Cl)cn3 / Training
CHEMBL254930 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Training
CHEMBL257074 / CCR3 / 1 / CCC[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)C(C)(C)O)c4nnnn4C / Training
CHEMBL437031 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Prediction
CHEMBL427728 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Training
CHEMBL270582 / CCR3 / 1 / C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)c4nnnn4C)C(=O)C / Training
CHEMBL257293 / CCR3 / 1 / C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)c4nnnn4C)C(C)C / Training
CHEMBL404122 / CCR3 / 1 / C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)c4nnnn4C)C(C)C / Prediction
CHEMBL195433 / CCR3 / 1 / CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN3CCC[C@@H](Cc4ccc(F)cc4)C3)nc1C / Training
CHEMBL257029 / CCR3 / 1 / C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(C)cc(c3)c4nnnn4C / Training
CHEMBL257737 / CCR3 / 1 / C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(C)cc(c3)c4nnnn4C / Training
CHEMBL404585 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)C[C@@H](N(C)C)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Prediction
CHEMBL250689 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN3CCC[C@@H](Cc4ccc(F)cc4)C3)c1 / Training
CHEMBL403530 / CCR3 / 1 / C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cccc(c3)c4nnnn4C / Training
CHEMBL401879 / CCR3 / 1 / C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)n4cccn4)n5cccn5 / Training
CHEMBL402983 / CCR3 / 1 / C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(Br)cc(c3)c4nnnn4C / Prediction
CHEMBL249854 / CCR3 / 1 / CC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc4nc(C)c(s4)C(=O)C / Training
CHEMBL256068 / CCR3 / 1 / C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)C(=O)C)C(=O)C / Training
CHEMBL258156 / CCR3 / 1 / C[C@H](C[C@@H](C)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cccc(c3)c4nnnn4C / Training
CHEMBL251079 / CCR3 / 1 / CC(=O)c1sc(NC(=O)N[C@@H]2CNCC[C@H]2CN3CCC[C@@H](Cc4ccc(F)cc4)C3)nc1C / Prediction
CHEMBL250056 / CCR3 / 1 / CC(=O)c1sc(NC(=O)N[C@@H]2CCNC[C@H]2CN3CCC[C@@H](Cc4ccc(F)cc4)C3)nc1C / Training
CHEMBL404618 / CCR3 / 1 / C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)C(C)(C)C(=O)O)c4nnnn4C / Training
CHEMBL270146 / CCR3 / 1 / CC[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)C(C)(C)O)c4nnnn4C / Training
CHEMBL270147 / CCR3 / 1 / C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)n4cccn4)n5cccn5 / Prediction
CHEMBL429846 / CCR3 / 1 / C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)c4ccon4)c5ccon5 / Training
CHEMBL518571 / CCR3 / 1 / CN1CC(C)(NC(=O)Nc2cccc(c2)c3nnnn3C)C(CN4CCC[C@@H](Cc5ccc(F)cc5)C4)OC1=O / Training
CHEMBL461445 / CCR3 / 1 / CCN(CCCc1ccc(F)cc1)CC2OC(=O)N(C)CC2(C)NC(=O)Nc3cccc(c3)c4nnnn4C / Training
CHEMBL255398 / CCR3 / 1 / C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)C(=O)C)C(=O)C / Prediction
CHEMBL428071 / CCR3 / 1 / C[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cccc(c3)c4nnnn4C / Training
CHEMBL251837 / CCR3 / 1 / CCN(CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc2cccc(c2)c3nnnn3C / Training
CHEMBL254095 / CCR3 / 1 / CCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cc(CC)cc(c1)c2nnnn2C)[C@@H](C)CCc3ccc(F)cc3 / Training
CHEMBL398548 / CCR3 / 1 / CCCN(CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc2cccc(c2)c3nnnn3C / Prediction
CHEMBL464902 / CCR3 / 1 / CN1C[C@@H](NC(=O)Nc2cccc(c2)c3nnnn3C)[C@H](CN4CCC[C@@H](Cc5ccc(F)cc5)C4)OC1=O / Training
CHEMBL429604 / CCR3 / 1 / CC(C)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Training
CHEMBL272068 / CCR3 / 1 / Cn1nnnc1c2cc(NC(=O)NCCCN3CCC[C@@H](Cc4ccc(F)cc4)C3)cc(c2)C(C)(C)C(=O)O / Training
CHEMBL399495 / CCR3 / 1 / C[C@@H](NC(=O)Nc1cccc(c1)c2nnnn2C)[C@@H](O)CN3CCC[C@@H](Cc4ccc(F)cc4)C3 / Prediction
CHEMBL252035 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CNCCCc2ccc(F)cc2)cc(c1)c3nnnn3C / Training
CHEMBL437396 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(C)CCCc2ccc(F)cc2)cc(c1)c3nnnn3C / Training
CHEMBL429323 / CCR3 / 1 / C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cccc(c3)c4nccn4C / Training
CHEMBL465272 / CCR3 / 1 / CN1CC(C)(NC(=O)Nc2nc(C)cs2)C(CN3CCC[C@@H](Cc4ccc(F)cc4)C3)OC1=O / Prediction
CHEMBL428062 / CCR3 / 1 / CCN(CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc2cc(CC)cc(c2)c3nnnn3C / Training
CHEMBL251838 / CCR3 / 1 / C[C@@H](NC(=O)Nc1cccc(c1)c2nnnn2C)[C@@H](O)CN(CCCc3ccc(F)cc3)CC4CC4 / Training
CHEMBL400378 / CCR3 / 1 / C[C@@H](NC(=O)Nc1cccc(c1)c2nnnn2C)[C@@H](O)CN(CCCc3ccc(F)cc3)C4CC4 / Training
CHEMBL254503 / CCR3 / 1 / C[C@@H](NC(=O)Nc1cccc(c1)c2nnnn2C)[C@@H](O)CN(C)[C@@H](C)[C@@H](O)c3ccccc3 / Prediction
CHEMBL252631 / CCR3 / 1 / C[C@@H](NC(=O)Nc1cccc(c1)c2nnnn2C)[C@@H](O)CN(C)CCCc3ccc(F)cc3 / Training
CHEMBL403838 / CCR3 / 1 / CC(C)[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cccc(c3)c4nnnn4C / Training
CHEMBL217987 / CCR3 / 1 / CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(c1)C(=O)C / Training
CHEMBL251822 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(C)[C@@H](C)[C@@H](O)c2ccccc2)cc(c1)c3nnnn3C / Prediction
CHEMBL254676 / CCR3 / 1 / CCCN(CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc2cc(CC)cc(c2)c3nnnn3C / Training
CHEMBL402331 / CCR3 / 1 / CNC(=O)O[C@H](C[C@@H](C)NC(=O)Nc1cccc(c1)c2nnnn2C)N3CCC[C@@H](Cc4ccc(F)cc4)C3 / Training
CHEMBL331897 / CCR3 / 1 / CC[N+]1(C\C\2=C\CCCCCC2)CCC(CC1)NC(=O)C3c4cc(Cl)ccc4Oc5ccc(Cl)cc35 / Training
CHEMBL253210 / CCR3 / 1 / CN(CCCc1ccc(F)cc1)C[C@@H]2CCCC[C@H]2NC(=O)Nc3cccc(c3)c4nnnn4C / Prediction
CHEMBL254677 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)C3CC3)cc(c1)c4nnnn4C / Training
CHEMBL254881 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)CC3CC3)cc(c1)c4nnnn4C / Training
CHEMBL269933 / CCR3 / 1 / CCC[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cccc(c3)c4nnnn4C / Training
CHEMBL404586 / CCR3 / 1 / C[C@H](C[C@@H](NC(=O)C)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cccc(c3)c4nnnn4C / Prediction
CHEMBL361369 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3cccc(Cl)c3)C2)cc(c1)c4nnnn4C / Training
CHEMBL43423 / CCR3 / 1 / Cn1nnnc1c2cccc(NC(=O)NCCCN3CCC[C@@H](Cc4ccc(F)cc4)C3)c2 / Training
CHEMBL362179 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CCC2(C)C)cc(c1)c4nnnn4C / Training
CHEMBL386073 / CCR3 / 1 / CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc3cc(cc(c3)C(=O)C)C(=O)C / Prediction
CHEMBL366710 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Training
CHEMBL295081 / CCR3 / 1 / CNC(=O)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Training
CHEMBL288009 / CCR3 / 1 / Cn1nnnc1c2cc(NC(=O)NCCCN3CCC[C@@H](Cc4ccc(F)cc4)C3)cc(c2)c5nnnn5C / Training
CHEMBL270806 / CCR3 / 1 / C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)c4nccs4)c5nccs5 / Prediction
CHEMBL249057 / CCR3 / 1 / CC(=O)c1sc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2CN3CCC[C@@H](Cc4ccc(F)cc4)C3)nc1C / Training
CHEMBL376737 / CCR3 / 1 / CC(=O)CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc3cc(cc(c3)C(=O)C)C(=O)C / Training
CHEMBL218568 / CCR3 / 1 / CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)cc(c1)C(=O)C / Training
CHEMBL46747 / CCR3 / 1 / Cn1nnnc1c2cc(CO)cc(NC(=O)NCCCN3CCC[C@@H](Cc4ccc(F)cc4)C3)c2 / Prediction
CHEMBL218262 / CCR3 / 1 / CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC=C)cc(c1)C(=O)C / Training
CHEMBL401545 / CCR3 / 1 / CCc1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Training
CHEMBL270583 / CCR3 / 1 / CC[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cccc(c3)c4nnnn4C / Training
CHEMBL50233 / CCR3 / 1 / CCCC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc3cccc(c3)C(=O)C / Prediction
CHEMBL50194 / CCR3 / 1 / CCCC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc3cccc(c3)c4nnnn4C / Training
CHEMBL428775 / CCR3 / 1 / C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cccc(c3)c4nnnn4C / Training
CHEMBL465291 / CCR3 / 1 / CN1CC(C)(NC(=O)Nc2nc(C)c(s2)C(=O)C)C(CN3CCC[C@@H](Cc4ccc(F)cc4)C3)OC1=O / Training
CHEMBL410959 / CCR3 / 1 / CN1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc4nc(C)c(s4)C(=O)C / Prediction
CHEMBL253244 / CCR3 / 1 / CCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cc(CC)cc(c1)c2nnnn2C)[C@@H](C)[C@@H](O)Cc3ccc(F)cc3 / Training
CHEMBL258322 / CCR3 / 1 / C[C@H](C[C@@H](N)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cccc(c3)c4nnnn4C / Training
CHEMBL257073 / CCR3 / 1 / CC(C)C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cccc(c3)c4nnnn4C / Training
CHEMBL180746 / CCR3 / 1 / CCc1cc(NC(=O)N[C@@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Prediction
CHEMBL42826 / CCR3 / 1 / CCn1nnnc1c2cccc(NC(=O)NCCCN3CCC[C@@H](Cc4ccc(F)cc4)C3)c2 / Training
CHEMBL46404 / CCR3 / 1 / CC(=O)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)C(=O)C / Training
CHEMBL44522 / CCR3 / 1 / Cn1nnnc1c2cc(NC(=O)NCCCN3CCC[C@@H](Cc4ccc(F)cc4)C3)cc(c2)C(F)(F)F / Training
CHEMBL384199 / CCR3 / 1 / CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCCO)cc(c1)C(=O)C / Prediction
CHEMBL182086 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2C)cc(c1)c4nnnn4C / Training
CHEMBL219048 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)c1 / Training
CHEMBL272067 / CCR3 / 1 / C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)n4ccnn4)n5ccnn5 / Training
CHEMBL444568 / CCR3 / 1 / Cc1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Prediction
CHEMBL403839 / CCR3 / 1 / Fc1ccc(C[C@@H]2CCCN(CCCNC(=O)Nc3cc(cc(c3)n4cccn4)n5cccn5)C2)cc1 / Training
CHEMBL178230 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@H]2CCCN(CCc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Training
CHEMBL178503 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2C(C)C)cc(c1)c4nnnn4C / Training
CHEMBL218174 / CCR3 / 1 / CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc3cccc(c3)C(=O)C / Prediction
CHEMBL403331 / CCR3 / 1 / C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(Br)cc(c3)c4nnnn4C / Training
CHEMBL178506 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3F)C2)cc(c1)c4nnnn4C / Training
CHEMBL220765 / CCR3 / 1 / CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC#C)cc(c1)C(=O)C / Training
CHEMBL180042 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Prediction
CHEMBL221067 / CCR3 / 1 / CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc3cccc(c3)C(=O)C / Training
CHEMBL363840 / CCR3 / 1 / Cn1nnnc1c2cccc(NC(=O)N[C@@H]3CCCC[C@H]3CN4CCC[C@@H](Cc5ccc(F)cc5)C4)c2 / Training
CHEMBL441334 / CCR3 / 1 / C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)n4ccnn4)n5ccnn5 / Training
CHEMBL465942 / CCR3 / 1 / CN1C[C@@H](NC(=O)Nc2cccc(c2)c3nnnn3C)[C@H](CN(CCCc4ccc(F)cc4)C5CC5)OC1=O / Prediction
CHEMBL178671 / CCR3 / 1 / CC[C@H]1CCN(CCc2ccc(F)cc2)C[C@@H]1CNC(=O)Nc3cc(CC)cc(c3)c4nnnn4C / Training
CHEMBL360039 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Training
CHEMBL220713 / CCR3 / 1 / CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCF)cc(c1)C(=O)C / Training
CHEMBL20921 / CCR3 / 1 / Nc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1 / Prediction
CHEMBL431670 / CCR3 / 1 / COc1cc(NC(=O)N[C@@H](CN2C3CCC2CC(Cc4ccc(Cl)cc4)C3)[C@H](C)O)cc(OC)c1OC / Training
CHEMBL42599 / CCR3 / 1 / Cn1nnnc1c2cc(NC(=O)NCCCN3CCC[C@@H](Cc4ccc(F)cc4)C3)cc(c2)c5ccccc5 / Training
CHEMBL220819 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC4CC4)c1 / Training
CHEMBL254093 / CCR3 / 1 / CCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(c1)c2nnnn2C)[C@@H](C)CCc3ccc(F)cc3 / Prediction
CHEMBL252792 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)Cc3ccccc3)cc(c1)c4nnnn4C / Training
CHEMBL251839 / CCR3 / 1 / C[C@@H](NC(=O)Nc1cccc(c1)c2nnnn2C)[C@@H](O)CN(CCCc3ccc(F)cc3)C4CCCCC4 / Training
CHEMBL46905 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 / Training
CHEMBL295415 / CCR3 / 1 / CC(=O)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Prediction
CHEMBL255399 / CCR3 / 1 / C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)c4occn4)c5occn5 / Training
CHEMBL32334 / CCR3 / 1 / CCOC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2cccc3ccccc23 / Training
CHEMBL180728 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2C(F)(F)F)cc(c1)c4nnnn4C / Training
CHEMBL361130 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2c4ccccc4)cc(c1)c5nnnn5C / Prediction
CHEMBL290104 / CCR3 / 1 / CCOC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2ccc(C)cc2C / Training
CHEMBL295898 / CCR3 / 1 / Cn1nnnc1c2cc(Br)cc(NC(=O)NCCCN3CCC[C@@H](Cc4ccc(F)cc4)C3)c2 / Training
CHEMBL295970 / CCR3 / 1 / CC(C)n1nnnc1c2cccc(NC(=O)NCCCN3CCC[C@@H](Cc4ccc(F)cc4)C3)c2 / Training
CHEMBL254470 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)C3CCCCC3)cc(c1)c4nnnn4C / Prediction
CHEMBL180351 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)c(F)c3)C2)cc(c1)c4nnnn4C / Training
CHEMBL400467 / CCR3 / 1 / CCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cc(CC)cc(c1)c2nnnn2C)[C@@H](C)[C@H](O)Cc3ccc(F)cc3 / Training
CHEMBL385607 / CCR3 / 1 / CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(=O)N)cc(c1)C(=O)C / Training
CHEMBL178287 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)cc(c1)c4nnnn4C / Prediction
CHEMBL42562 / CCR3 / 1 / Fc1ccc(C[C@@H]2CCCN(CCCNC(=O)Nc3cccc(c3)c4ocnn4)C2)cc1 / Training
CHEMBL253209 / CCR3 / 1 / Cn1nnnc1c2cccc(NC(=O)N[C@@H]3CCCC[C@H]3CNCCCc4ccc(F)cc4)c2 / Training
CHEMBL359609 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccccc3)C2)cc(c1)c4nnnn4C / Training
CHEMBL383879 / CCR3 / 1 / CC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc3cc(cc(c3)C(=O)C)C(=O)C / Prediction
CHEMBL221903 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC=C)c1 / Training
CHEMBL220766 / CCR3 / 1 / CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(=N)N)cc(c1)C(=O)C / Training
CHEMBL121637 / CCR3 / 1 / C[C@H](O)[C@H](CN1C2CCC1CC(Cc3ccc(Cl)cc3)C2)NC(=O)Nc4cccc(c4)S(=O)(=O)C / Training
CHEMBL121905 / CCR3 / 1 / COc1cc(NC(=O)N[C@H](C)CN2C3CCC2CC(Cc4ccc(Cl)cc4)C3)cc(OC)c1OC / Prediction
CHEMBL418588 / CCR3 / 1 / C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c2cccc3ccccc23)C(=O)Nc4ccccc4 / Training
CHEMBL33227 / CCR3 / 1 / COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2cccc3ccccc23 / Training
CHEMBL362490 / CCR3 / 1 / Cn1nnnc1c2cccc(NC(=O)NC[C@@H]3CCCN(CCc4ccc(F)cc4)C3)c2 / Training
CHEMBL300699 / CCR3 / 1 / CCCC[C@H](O)[C@H]1C[C@@H](Cc2ccc(F)cc2)CCN1CCCNC(=O)Nc3cccc(c3)C(=O)C / Prediction
CHEMBL43173 / CCR3 / 1 / Cn1nnnc1c2cccc(NC(=O)NCCCN3CCC(Cc4ccc(F)cc4)CC3)c2 / Training
CHEMBL468695 / CCR3 / 1 / CN1CC(C)(NC(=O)Nc2nc(cs2)C(C)(C)C)C(CN3CCC[C@@H](Cc4ccc(F)cc4)C3)OC1=O / Training
CHEMBL369331 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccccc3F)C2)cc(c1)c4nnnn4C / Training
CHEMBL180229 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(Cl)cc3Cl)C2)cc(c1)c4nnnn4C / Prediction
CHEMBL252222 / CCR3 / 1 / C[C@@H](NC(=O)Nc1cccc(c1)c2nnnn2C)[C@@H](O)CN(C)[C@@H](C)[C@H](O)c3ccccc3 / Training
CHEMBL384649 / CCR3 / 1 / CCC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc3cc(cc(c3)C(=O)C)C(=O)C / Training
CHEMBL404202 / CCR3 / 1 / C[C@@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc3cc(cc(c3)C(=O)C)C(=O)C / Training
CHEMBL218581 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1 / Prediction
CHEMBL401002 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)C(=O)C)cc(c1)c3nnnn3C / Training
CHEMBL181575 / CCR3 / 1 / Cn1nnnc1c2cccc(NC(=O)NCC3CCCN(CCc4ccc(F)cc4)C3)c2 / Training
CHEMBL50593 / CCR3 / 1 / CC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc3cccc(c3)C(=O)C / Training
CHEMBL392217 / CCR3 / 1 / CN1N(C(=O)C(=C1C)CN(CCc2ccc(cc2)[N+](=O)[O-])C3CCN(CC3)C(=O)c4c(F)cccc4F)c5ccc(F)cc5 / Prediction
CHEMBL49921 / CCR3 / 1 / CCC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc3cccc(c3)C(=O)C / Training
CHEMBL299170 / CCR3 / 1 / [O-][N+](=O)c1ccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1 / Training
CHEMBL220801 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)c1 / Training
CHEMBL47122 / CCR3 / 1 / Fc1ccc(C[C@@H]2CCCN(CCCNC(=O)Nc3cccc(c3)n4ccnc4)C2)cc1 / Prediction
CHEMBL44706 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCCN2C3CCC2CC(Cc4ccc(F)cc4)C3)c1 / Training
CHEMBL181528 / CCR3 / 1 / CCc1cc(NC(=O)N[C@@H]2CCCN(CCCCc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Training
CHEMBL47211 / CCR3 / 1 / Fc1ccc(C[C@@H]2CCCN(CCCNC(=O)Nc3cccc(c3)c4ocnc4)C2)cc1 / Training
CHEMBL32210 / CCR3 / 1 / CCOC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2cccc3ccccc23 / Prediction
CHEMBL254471 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)CC(F)(F)F)cc(c1)c3nnnn3C / Training
CHEMBL439744 / CCR3 / 1 / [O-][N+](=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1 / Training
CHEMBL465943 / CCR3 / 1 / CCCN(CCCc1ccc(F)cc1)C[C@@H]2OC(=O)N(C)C[C@H]2NC(=O)Nc3nc(C)cs3 / Training
CHEMBL360529 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(C)cc3)C2)cc(c1)c4nnnn4C / Prediction
CHEMBL295832 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1 / Training
CHEMBL436363 / CCR3 / 1 / C[C@H](CN1C2CCC1CC(Cc3ccc(Cl)cc3)C2)NC(=O)Nc4cccc(c4)S(=O)(=O)C / Training
CHEMBL392219 / CCR3 / 1 / CN1N(C(=O)C(=C1C)CN(CCc2ccc(cc2)[N+](=O)[O-])C3CCN(CC3)C(=O)c4ccccn4)c5ccc(F)cc5 / Training
CHEMBL392218 / CCR3 / 1 / CN1N(C(=O)C(=C1C)CN(CCc2ccc(cc2)[N+](=O)[O-])C3CCN(CC3)C(=O)c4c(C)ccnc4C)c5ccc(F)cc5 / Prediction
CHEMBL360062 / CCR3 / 1 / CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3cccc(F)c3)C2)cc(c1)c4nnnn4C / Training
CHEMBL386493 / CCR3 / 1 / CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(F)F)cc(c1)C(=O)C / Training
CHEMBL218997 / CCR3 / 1 / O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc3cccc(c3)C#N / Training
CHEMBL180694 / CCR3 / 1 / Cn1nnnc1c2cccc(NC(=O)NC[C@H]3CCCN(CCc4ccc(F)cc4)C3)c2 / Prediction
CHEMBL178278 / CCR3 / 1 / CCc1cc(NC(=O)N[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cc(c1)c4nnnn4C / Training
CHEMBL36195 / CCR3 / 1 / COc1ccc(C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N[C@@H](C)C(=O)Nc4ccccc4OC)cc1 / Training
CHEMBL362613 / CCR3 / 1 / Cn1nnnc1c2cccc(NC(=O)NC[C@H]3CCCN(CCCc4ccc(F)cc4)C3)c2 / Training
CHEMBL248179 / CCR3 / 1 / CN1N(C(=O)C(=C1C)CN(CCc2ccc(Cl)cc2)C3CCN(CC3)C(=O)c4c(F)cccc4F)c5ccc(F)cc5 / Prediction
CHEMBL32692 / CCR3 / 1 / [O-][N+](=O)c1ccc(C[C@H](NC(=O)c2cccc3ccccc23)C(=O)OCc4ccccc4)cc1 / Training
CHEMBL253034 / CCR3 / 1 / CCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(c1)c2nnnn2C)[C@@H](C)[C@@H](O)Cc3ccc(F)cc3 / Training
CHEMBL42264 / CCR3 / 1 / Fc1ccc(CC2CCCN(CCCNC(=O)Nc3cccc(c3)C#N)C2)c(F)c1 / Training
CHEMBL284166 / CCR3 / 1 / C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2cccc3ccccc23)C(=O)OC(C)(C)C / Prediction
CHEMBL21143 / CCR3 / 1 / CCOc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1 / Training
CHEMBL48873 / CCR3 / 1 / Clc1ccc(CC2CCN(CCCNC(=O)Nc3cccc(c3)C#N)CC2)cc1 / Training
CHEMBL301601 / CCR3 / 1 / C[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc3cccc(c3)C(=O)C / Training
CHEMBL50726 / CCR3 / 1 / CSc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1 / Prediction
CHEMBL301974 / CCR3 / 1 / CS(=O)(=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1 / Training
CHEMBL53444 / CCR3 / 1 / CC(C)C[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc3cccc(c3)C(=O)C / Training
CHEMBL51286 / CCR3 / 1 / Fc1ccc(CC2CCN(CCCNC(=O)Nc3ccc(cc3)C#N)CC2)cc1 / Training
CHEMBL43677 / CCR3 / 1 / Fc1ccc(CC2CCN(CCCNC(=O)Nc3cccc(c3)C#N)CC2)cc1 / Prediction
CHEMBL33589 / CCR3 / 1 / CC(C)OC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2cccc3ccccc23 / Training
CHEMBL254055 / CCR3 / 1 / CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)S(=O)(=O)C)cc(c1)c3nnnn3C / Training
CHEMBL397599 / CCR3 / 1 / CN1N(C(=O)C(=C1C)CN(CCc2ccc(Cl)cc2)C3CCN(CC3)C(=O)c4c(F)cccc4F)c5ccccn5 / Training
CHEMBL32451 / CCR3 / 1 / C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c2cccc3ccccc23)C(=O)Nc4cccnc4 / Prediction
CHEMBL426422 / CCR3 / 1 / Cn1nnnc1c2cccc(NC(=O)NCC3CCCN(CCCCc4ccc(F)cc4)C3)c2 / Training
CHEMBL295229 / CCR3 / 1 / Fc1ccc(CC2CCCN(CCCNC(=O)Nc3cccc(c3)C#N)C2)cc1 / Training
CHEMBL54273 / CCR3 / 1 / COc1cccc(NC(=O)N2CCNC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 / Training
CHEMBL416305 / CCR3 / 1 / Fc1ccc(CC2CCN(CCCNC(=O)Nc3ccccc3)CC2)cc1 / Prediction
CHEMBL42388 / CCR3 / 1 / COc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1 / Training
CHEMBL298505 / CCR3 / 1 / COc1cccc(NC(=O)N2CCO[C@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 / Training
CHEMBL42507 / CCR3 / 1 / Fc1ccc(CC2CCN(CCCNC(=O)Nc3cccc(c3)C#N)C2)cc1 / Training
CHEMBL20532 / CCR3 / 1 / Clc1ccc(CN2CCC(CC2)NC(=O)CSc3nc4ccccc4s3)cc1Cl / Prediction
CHEMBL247160 / CCR3 / 1 / CN1N(C(=O)C(=C1C)CN(CCc2ccc(Cl)cc2)C3CCN(CC3)C(=O)c4c(F)cccc4F)c5ccccc5 / Training
CHEMBL182087 / CCR3 / 1 / Cn1nnnc1c2cccc(NC(=O)NCC3CCCN(CCCc4ccc(F)cc4)C3)c2 / Training
CHEMBL43818 / CCR3 / 1 / Fc1ccccc1CC2CCCN(CCCNC(=O)Nc3cccc(c3)C#N)C2 / Training
CHEMBL290276 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCCN2CC3(Cc4ccc(F)cc4)CCC2CC3)c1 / Prediction
CHEMBL44817 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCCN2CCC[C@H](Cc3ccc(F)cc3)C2)c1 / Training
CHEMBL395850 / CCR3 / 1 / CN1N(C(=O)C(=C1C)CN(CCc2ccc(Cl)cc2)C3CCN(CC3)C(=O)c4c(F)cccc4F)c5ccccc5F / Training
CHEMBL51937 / CCR3 / 1 / COc1cccc(NC(=O)N2CCN(C(CN3CCC(Cc4ccc(F)cc4)CC3)C2)C(=O)OC(C)(C)C)c1 / Training
CHEMBL50094 / CCR3 / 1 / CSc1ccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1 / Prediction
CHEMBL43655 / CCR3 / 1 / O=C(NCCCN1CCCC(Cc2ccccc2)C1)Nc3cccc(c3)C#N / Training
CHEMBL284531 / CCR3 / 1 / C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c2ccc(C)cc2C)C(=O)Nc3ccc(Cl)cc3 / Training
CHEMBL35896 / CCR3 / 1 / COc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c3cccc4ccccc34)cc1 / Training
CHEMBL266181 / CCR3 / 1 / CCOC(=O)c1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1 / Prediction
CHEMBL284954 / CCR3 / 1 / CCOC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2ccccc2 / Training
CHEMBL43066 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCCN2C[C@@H]3Cc4ccc(F)cc4C[C@H]3C2)c1 / Training
CHEMBL50535 / CCR3 / 1 / COc1cccc(NC(=O)N2CCCC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 / Training
CHEMBL297904 / CCR3 / 1 / CC(C)[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc3cccc(c3)C(=O)C / Prediction
CHEMBL54290 / CCR3 / 1 / CC[C@@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc3cccc(c3)C(=O)C / Training
CHEMBL51244 / CCR3 / 1 / CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2C(C)(O)O)c1 / Training
CHEMBL50034 / CCR3 / 1 / CS(=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1 / Training
CHEMBL51584 / CCR3 / 1 / COc1cccc(NC(=O)N2CCOC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 / Prediction
Aceclofenac / CCR3 / -1 / Clc2cccc(Cl)c2Nc1ccccc1CC(=O)OCC(=O)O / Training
Acetaminophen / CCR3 / -1 / Oc1ccc(NC(C)=O)cc1 / Training
Acetazolamide / CCR3 / -1 / O=S(N)(=O)c1nnc(NC(C)=O)s1 / Training
Acetophenazine / CCR3 / -1 / CC(=O)c2cc3N(CCCN1CCN(CCO)CC1)c4ccccc4Sc3cc2 / Prediction
Alprazolam / CCR3 / -1 / Clc1cc2C(=NCc3nnc(C)n3c2cc1)c4ccccc4 / Training
Amantadine / CCR3 / -1 / NC13CC2CC(CC(C1)C2)C3 / Training
Ambenonium / CCR3 / -1 / Clc2ccccc2C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC / Training
Amineptine / CCR3 / -1 / O=C(O)CCCCCCNC2c3ccccc3CCc1ccccc12 / Prediction
Amiodarone / CCR3 / -1 / CCN(CC)CCOc1c(I)cc(cc1I)C(=O)c2c3ccccc3oc2CCCC / Training
Amitriptyline / CCR3 / -1 / CN(C)CC\C=C1\c3ccccc3CCc2ccccc12 / Training
Amlodipine / CCR3 / -1 / O=C(OC)C1=C(C)NC(COCCN)=C(C1c2ccccc2Cl)C(=O)OCC / Training
Amoxapine / CCR3 / -1 / Clc1ccc2Oc4ccccc4N=C(c2c1)N3CCNCC3 / Prediction
Aprobarbital / CCR3 / -1 / O=C1NC(=O)NC(=O)C1(CC=C)C(C)C / Training
Artane / CCR3 / -1 / OC(CCN1CCCCC1)(c2ccccc2)C3CCCCC3 / Training
Aspirin / CCR3 / -1 / O=C(C)Oc1ccccc1C(=O)O / Training
Atenolol / CCR3 / -1 / CC(C)NCC(O)COc1ccc(cc1)CC(N)=O / Prediction
Atropine / CCR3 / -1 / CN3C1CCC3C[C@@H](C1)OC(=O)C(CO)c2ccccc2 / Training
Baclofen / CCR3 / -1 / Clc1ccc(cc1)C(CN)CC(=O)O / Training
Beclomethasone / CCR3 / -1 / OCC(=O)[C@@]4(O)[C@@H](C)CC3C2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(Cl)[C@@H](O)C[C@@]34C / Training
Benzonatate / CCR3 / -1 / O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1ccc(NCCCC)cc1 / Prediction
Biperiden / CCR3 / -1 / OC(CCN1CCCCC1)(c2ccccc2)C4CC3C=CC4C3 / Training
Bromocriptine / CCR3 / -1 / Brc3nc2cccc1C4=C[C@H](CN(C)C4Cc3c12)C(=O)N[C@@]7(O[C@]6(O)N([C@@H](CC(C)C)C(=O)N5CCCC56)C7=O)C(C)C / Training
Buclizine / CCR3 / -1 / CC(C)(C)c1ccc(cc1)CN2CCN(CC2)C(c3ccc(Cl)cc3)c4ccccc4 / Training
Budesonide / CCR3 / -1 / OCC(=O)[C@@]53OC(O[C@@H]5CC2C1CCC4=CC(=O)C=C[C@]4(C)C1[C@@H](O)C[C@@]23C)CCC / Prediction
Buprenorphine / CCR3 / -1 / CC(C)(C)C(C)(O)[C@H]1C[C@]75CC[C@]1(OC)[C@@H]2Oc4c(O)ccc3C[C@H]7[N@](CC[C@]25c34)CC6CC6 / Training
Caffeine / CCR3 / -1 / O=C2c1n(C)cnc1N(C)C(=O)N2C / Training
Cantil / CCR3 / -1 / O=C(OC1CCC[N+](C)(C)C1)C(O)(c2ccccc2)c3ccccc3 / Training
Captopril / CCR3 / -1 / OC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS / Prediction
Carbachol / CCR3 / -1 / C[N+](C)(C)CCOC(=O)N / Training
Carbamazepine / CCR3 / -1 / NC(=O)N2c3ccccc3C=Cc1ccccc12 / Training
Carbidopa / CCR3 / -1 / Oc1ccc(C[C@](C)(NN)C(=O)O)cc1O / Training
Carisoprodol / CCR3 / -1 / O=C(NC(C)C)OCC(C)(COC(=O)N)CCC / Prediction
Carvedilol / CCR3 / -1 / COc4ccccc4OCCNCC(O)COc2cccc3nc1ccccc1c23 / Training
Cefoperazone / CCR3 / -1 / O=C1C(=O)N(CC)CCN1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]5C(=O)N4C5SCC(CSc3nnnn3C)=C4C(=O)O / Training
Chloral hydrate / CCR3 / -1 / ClC(Cl)(Cl)C(O)O / Training
Chlordiazepoxide / CCR3 / -1 / Clc1ccc2N=C(C[N+]([O-])=C(c2c1)c3ccccc3)NC / Prediction
Chlorpromazine / CCR3 / -1 / CN(C)CCCN1c3ccccc3Sc2ccc(Cl)cc12 / Training
Chlorpropamide / CCR3 / -1 / O=S(=O)(NC(=O)NCCC)c1ccc(Cl)cc1 / Training
Chlorthalidone / CCR3 / -1 / NS(=O)(=O)c1cc(ccc1Cl)C3(O)NC(=O)c2ccccc23 / Training
Citalopram / CCR3 / -1 / CN(C)CCCC2(OCc1cc(ccc12)C#N)c3ccc(F)cc3 / Prediction
Clidinium / CCR3 / -1 / OC(c1ccccc1)(c2ccccc2)C(=O)OC4C[N+]3(C)CCC4CC3 / Training
Clobazam / CCR3 / -1 / Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c3ccccc3 / Training
Clofazimine / CCR3 / -1 / Clc1ccc(cc1)NC3=CC4=Nc2ccccc2N(C4=C\C3=N\C(C)C)c5ccc(Cl)cc5 / Training
Clomipramine / CCR3 / -1 / CN(C)CCCN2c3ccccc3CCc1ccc(Cl)cc12 / Prediction
Clonidine / CCR3 / -1 / Clc2cccc(Cl)c2\N=C1/NCCN1 / Training
Codeine / CCR3 / -1 / COc1ccc2C[C@H]5[N@@](C)CC[C@@]43C5C=C[C@H](O)[C@@H]4Oc1c23 / Training
Colchicine / CCR3 / -1 / CC(=O)N[C@H]2CCc3cc(OC)c(OC)c(OC)c3C1=CC=C(OC)C(=O)C=C12 / Training
Cromolyn / CCR3 / -1 / O=C(O)C=4Oc3cccc(OCC(O)COc1cccc2OC(=CC(=O)c12)C(=O)O)c3C(=O)C=4 / Prediction
Cyclizine / CCR3 / -1 / CN1CCN(CC1)C(c2ccccc2)c3ccccc3 / Training
Cyclosporin / CCR3 / -1 / CC(C\C=C\C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)C(C)C / Training
Desipramine / CCR3 / -1 / CNCCCN2c3ccccc3CCc1ccccc12 / Training
Dexchlorpheniramine / CCR3 / -1 / Clc1ccc(cc1)C(CCN(C)C)c2ccccn2 / Prediction
Dextropropoxyphene / CCR3 / -1 / CN(C)CC(C)C(OC(=O)CC)(Cc1ccccc1)c2ccccc2 / Training
Diazepam / CCR3 / -1 / Clc1ccc2c(c1)C(=NCC(=O)N2C)c3ccccc3 / Training
Diflucortolone / CCR3 / -1 / OCC(=O)[C@H]4[C@H](C)CC3C2C[C@H](F)C1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@@]34C / Training
Dimercaprol / CCR3 / -1 / OCC(S)CS / Prediction
Diphenhydramine / CCR3 / -1 / CN(C)CCOC(c1ccccc1)c2ccccc2 / Training
Diphenidol / CCR3 / -1 / OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3 / Training
Dobutamine / CCR3 / -1 / Oc2ccc(CCNC(C)CCc1ccc(O)cc1)cc2O / Training
Dofetilide / CCR3 / -1 / CS(=O)(=O)Nc1ccc(cc1)CCN(C)CCOc2ccc(cc2)NS(C)(=O)=O / Prediction
Domperidone / CCR3 / -1 / Clc4cc5NC(=O)N(C3CCN(CCCN1c2ccccc2NC1=O)CC3)c5cc4 / Training
Dopamine / CCR3 / -1 / Oc1ccc(CCN)cc1O / Training
Doxepin / CCR3 / -1 / CN(C)CC\C=C1/c3ccccc3OCc2ccccc12 / Training
Dronabinol / CCR3 / -1 / CCCCCc3cc2OC(C)(C)C1CCC(C)=CC1c2c(O)c3 / Prediction
Droxicam / CCR3 / -1 / O=C(N2C3=NC=CC=C3)C(N1C)=C(OC2=O)C(C=CC=C4)=C4S1(=O)=O / Training
Efavirenz / CCR3 / -1 / FC(F)(F)[C@@]3(C#CC1CC1)OC(=O)Nc2ccc(Cl)cc23 / Training
Entacapone / CCR3 / -1 / Oc1cc(\C=C(/C#N)C(=O)N(CC)CC)cc([N+]([O-])=O)c1O / Training
Epinephrine / CCR3 / -1 / Oc1ccc(cc1O)[C@@H](O)CNC / Prediction
Eprosartan / CCR3 / -1 / OC(=O)C(/Cc1cccs1)=C/c3cnc(CCCC)n3Cc2ccc(cc2)C(=O)O / Training
Ergotamine / CCR3 / -1 / CN2C[C@@H](C=C1c3cccc4ncc(CC12)c34)C(=O)N[C@]8(C)O[C@]7(O)N([C@@H](Cc5ccccc5)C(=O)N6CCCC67)C8=O / Training
Estazolam / CCR3 / -1 / Clc2cc3C(=NCc1nncn1c3cc2)c4ccccc4 / Training
Ethosuximide / CCR3 / -1 / CC1(CC)CC(=O)NC1=O / Prediction
Etodolac / CCR3 / -1 / O=C(O)CC3(CC)OCCc2c3nc1c(cccc12)CC / Training
Felbamate / CCR3 / -1 / NC(=O)OCC(COC(N)=O)c1ccccc1 / Training
Fenoprofen / CCR3 / -1 / O=C(O)C(C)c2cc(Oc1ccccc1)ccc2 / Training
Fentanyl / CCR3 / -1 / CCC(=O)N(C2CCN(CCc1ccccc1)CC2)c3ccccc3 / Prediction
Fexofenadine / CCR3 / -1 / O=C(O)C(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 / Training
Flecainide / CCR3 / -1 / FC(F)(F)COc2cc(C(=O)NCC1CCCCN1)c(OCC(F)(F)F)cc2 / Training
Flunarizine / CCR3 / -1 / Fc1ccc(cc1)C(c2ccc(F)cc2)N3CCN(CC3)C/C=C/c4ccccc4 / Training
Flunisolide / CCR3 / -1 / OCC(=O)[C@@]54OC(C)(C)O[C@@H]5CC3C2C[C@H](F)C1=CC(=O)C=C[C@]1(C)C2[C@@H](O)C[C@@]34C / Prediction
Fluoxetine / CCR3 / -1 / FC(F)(F)c2ccc(OC(CCNC)c1ccccc1)cc2 / Training
Fluphenazine / CCR3 / -1 / FC(F)(F)c2cc3N(CCCN1CCN(CCO)CC1)c4ccccc4Sc3cc2 / Training
Flurazepam / CCR3 / -1 / Fc3ccccc3C2=NCC(=O)N(CCN(CC)CC)c1ccc(Cl)cc12 / Training
Fluticasone propionate / CCR3 / -1 / O=C(SCF)[C@@]4(OC(=O)CC)[C@H](C)CC3C2C[C@H](F)C1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@@]34C / Prediction
Fluvoxamine / CCR3 / -1 / FC(F)(F)c1ccc(cc1)C(\CCCCOC)=N\OCCN / Training
Gabapentin / CCR3 / -1 / NCC1(CC(=O)O)CCCCC1 / Training
Gestodene / CCR3 / -1 / O=C2CCC3C4CC[C@@]1(CC)C(C=C[C@@]1(O)C#C)C4CCC3=C2 / Training
Glutethimide / CCR3 / -1 / CCC1(CCC(=O)NC1=O)c2ccccc2 / Prediction
Glycopyrrolate / CCR3 / -1 / C[N+]3(C)CCC(OC(=O)C(O)(c1ccccc1)C2CCCC2)C3 / Training
Guanadrel / CCR3 / -1 / N=C(N)NCC2COC1(CCCCC1)O2 / Training
Halazepam / CCR3 / -1 / FC(F)(F)CN2c1ccc(Cl)cc1C(=NCC2=O)c3ccccc3 / Training
Halofantrine / CCR3 / -1 / CCCCN(CCCC)CCC(O)c2cc1c(Cl)cc(Cl)cc1c3cc(ccc23)C(F)(F)F / Prediction
Haloperidol / CCR3 / -1 / Fc1ccc(cc1)C(=O)CCCN2CCC(O)(CC2)c3ccc(Cl)cc3 / Training
Halothane / CCR3 / -1 / BrC(Cl)C(F)(F)F / Training
Hydromorphone / CCR3 / -1 / O=C1CCC3[C@H]2Cc5ccc(O)c4O[C@@H]1[C@]3(CC[N@@]2C)c45 / Training
Hydroxyzine / CCR3 / -1 / Clc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCOCCO / Prediction
Ibuprofen / CCR3 / -1 / CC(C(=O)O)c1ccc(CC(C)C)cc1 / Training
Imipramine / CCR3 / -1 / CN(C)CCCN2c3ccccc3CCc1ccccc12 / Training
Indapamide / CCR3 / -1 / NS(=O)(=O)c1cc(ccc1Cl)C(=O)NN2c3ccccc3CC2C / Training
Indomethacin / CCR3 / -1 / Clc1ccc(cc1)C(=O)n3c2ccc(cc2c(CC(=O)O)c3C)OC / Prediction
Irbesartan / CCR3 / -1 / CCCCC5=NC1(CCCC1)C(=O)N5Cc2ccc(cc2)c3ccccc3c4nnnn4 / Training
Isoetharine / CCR3 / -1 / Oc1ccc(cc1O)C(O)C(CC)NC(C)C / Training
Isoproterenol / CCR3 / -1 / Oc1ccc(cc1O)C(O)CNC(C)C / Training
Isosorbide / CCR3 / -1 / [O-][N+](=O)O[C@H]2COC1C2OCC1O[N+]([O-])=O / Prediction
Ketamine / CCR3 / -1 / CNC1(CCCCC1=O)c2ccccc2Cl / Training
Ketazolam / CCR3 / -1 / O=C2C=C(C)OC3(c1cc(Cl)ccc1N(C)C(=O)CN23)c4ccccc4 / Training
Ketorolac / CCR3 / -1 / O=C(O)C1CCn2c(ccc12)C(=O)c3ccccc3 / Training
Labetalol / CCR3 / -1 / O=C(N)c1cc(ccc1O)C(O)CNC(C)CCc2ccccc2 / Prediction
Lacidipine / CCR3 / -1 / CC(N2)=C(C(OCC)=O)C(C(C(OCC)=O)=C2C)C(C=CC=C1)=C1/C=C/C(OC(C)(C)C)=O / Training
Lamotrigine / CCR3 / -1 / Clc1cccc(c1Cl)c2nnc(N)nc2N / Training
Leuprorelin / CCR3 / -1 / O=C(NCC)[C@@H]6CCCN6C(=O)C(N)CCCNC(=N)NC(=O)C(CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc3cnc2ccccc23)NC(=O)C(Cc4cncn4)NC(=O)C5CCC(=O)N5 / Training
Levodopa / CCR3 / -1 / Oc1ccc(C[C@H](N)C(=O)O)cc1O / Prediction
Lidocaine / CCR3 / -1 / O=C(Nc1c(C)cccc1C)CN(CC)CC / Training
Lofepramine / CCR3 / -1 / Clc1ccc(cc1)C(=O)CN(C)CCCN3c4ccccc4CCc2ccccc23 / Training
Loratadine / CCR3 / -1 / Clc3cc4CCc1cccnc1C(=C2/CCN(CC2)C(=O)OCC)\c4cc3 / Training
Lorazepam / CCR3 / -1 / Clc3ccccc3C2=NC(O)C(=O)Nc1ccc(Cl)cc12 / Prediction
Loxapine / CCR3 / -1 / CN1CCN(CC1)C3=Nc4ccccc4Oc2ccc(Cl)cc23 / Training
Maprotiline / CCR3 / -1 / CNCCCC24CCC(c1ccccc12)c3ccccc34 / Training
Meclizine / CCR3 / -1 / Cc1cccc(c1)CN2CCN(CC2)C(c3ccc(Cl)cc3)c4ccccc4 / Training
Medroxyprogesterone / CCR3 / -1 / CC(=O)[C@@]2(O)CCC1C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]12C / Prediction
Mefenamic acid / CCR3 / -1 / O=C(O)c2ccccc2Nc1cccc(C)c1C / Training
Melfalan / CCR3 / -1 / O=C(O)[C@@H](N)Cc1ccc(cc1)N(CCCl)CCCl / Training
Meprobamate / CCR3 / -1 / O=C(N)OCC(C)(COC(=O)N)CCC / Training
Methamphetamine / CCR3 / -1 / C[C@H](NC)Cc1ccccc1 / Prediction
Methantheline / CCR3 / -1 / CC[N+](C)(CC)CCOC(=O)C1c3ccccc3Oc2ccccc12 / Training
Methocarbamol / CCR3 / -1 / NC(=O)OCC(O)COc1ccccc1OC / Training
Methoxyflurane / CCR3 / -1 / ClC(Cl)C(F)(F)OC / Training
Methscopolamine / CCR3 / -1 / OC[C@H](c1ccccc1)C(=O)OC2CC3C4OC4C(C2)[N+]3(C)C / Prediction
Methsuximide / CCR3 / -1 / CC1(CC(=O)N(C)C1=O)c2ccccc2 / Training
Methylphenidate / CCR3 / -1 / O=C(OC)C(C1CCCCN1)c2ccccc2 / Training
Methysergide / CCR3 / -1 / CC[C@@H](CO)NC(=O)[C@@H]4C=C1C(Cc2cn(C)c3cccc1c23)N(C)C4 / Training
Metoclopramide / CCR3 / -1 / Nc1cc(OC)c(cc1Cl)C(=O)NCCN(CC)CC / Prediction
Metoprolol / CCR3 / -1 / CC(C)NCC(O)COc1ccc(cc1)CCOC / Training
Midodrine / CCR3 / -1 / COc1ccc(cc1C(O)CNC(=O)CN)OC / Training
Mirtazapine / CCR3 / -1 / CN1CC2N(CC1)c4ncccc4Cc3ccccc23 / Training
Modafinil / CCR3 / -1 / O=S(CC(N)=O)C(c1ccccc1)c2ccccc2 / Prediction
Montelukast / CCR3 / -1 / CC(C)(O)c5ccccc5CC[C@@H](SCC1(CC(=O)O)CC1)c2cccc(c2)/C=C/c3ccc4ccc(Cl)cc4n3 / Training
Moricizine / CCR3 / -1 / O=C(OCC)Nc1cc2N(c3ccccc3Sc2cc1)C(=O)CCN4CCOCC4 / Training
Morphine / CCR3 / -1 / Oc1ccc2C[C@H]4N(C)CC[C@@]35[C@@H](Oc1c23)[C@@H](O)C=C[C@@H]45 / Training
Nadolol / CCR3 / -1 / CC(C)(C)NCC(O)COc2cccc1C[C@@H](O)[C@@H](O)Cc12 / Prediction
Nalbuphine / CCR3 / -1 / Oc1ccc2C[C@H]4[N@](CC[C@@]35[C@@H](Oc1c23)[C@@H](O)CC[C@@]45O)CC6CCC6 / Training
Nalmefene / CCR3 / -1 / C=C1CC[C@@]6(O)[C@H]3Cc5ccc(O)c4O[C@@H]1[C@]6(CC[N@@]3CC2CC2)c45 / Training
Naloxone / CCR3 / -1 / O=C1CC[C@@]5(O)[C@H]2Cc4ccc(O)c3O[C@@H]1[C@]5(CC[N@@]2CC=C)c34 / Training
Naproxen / CCR3 / -1 / O=C(O)[C@@H](C)c1ccc2cc(ccc2c1)OC / Prediction
Nefazodone / CCR3 / -1 / Clc1cccc(c1)N4CCN(CCCN3N=C(CC)N(CCOc2ccccc2)C3=O)CC4 / Training
Neostigmine / CCR3 / -1 / O=C(Oc1cccc(c1)[N+](C)(C)C)N(C)C / Training
Nifedipine / CCR3 / -1 / CC(N2)=C(C(OC)=O)C(C(C(OC)=O)=C2C)C1=CC=CC=C1[N+]([O-])=O / Training
Nitroglycerin / CCR3 / -1 / O=[N+]([O-])OC(CO[N+]([O-])=O)CO[N+](=O)[O-] / Prediction
Olanzapine / CCR3 / -1 / CN1CCN(CC1)C2=Nc4ccccc4Nc3sc(C)cc23 / Training
Oxaprozin / CCR3 / -1 / OC(=O)CCc1nc(c(o1)c2ccccc2)c3ccccc3 / Training
Oxazepam / CCR3 / -1 / Clc1ccc2NC(=O)C(O)N=C(c2c1)c3ccccc3 / Training
Oxcarbazepine / CCR3 / -1 / NC(=O)N3c1ccccc1C(=O)Cc2ccccc23 / Prediction
Oxprenolol / CCR3 / -1 / CC(C)NCC(O)COc1ccccc1OCC=C / Training
Oxycodone / CCR3 / -1 / O=C1CC[C@@]5(O)[C@H]2Cc4ccc(OC)c3O[C@@H]1[C@]5(CC[N@@]2C)c34 / Training
Paramethasone / CCR3 / -1 / OCC(=O)[C@@]4(O)[C@H](C)CC3C2C[C@H](F)C1=CC(=O)C=C[C@]1(C)C2[C@@H](O)C[C@@]34C / Training
Paroxetine / CCR3 / -1 / Fc1ccc(cc1)[C@@H]4CCNC[C@H]4COc2ccc3OCOc3c2 / Prediction
Pecazine / CCR3 / -1 / CN1CCCC(C1)CN2c4ccccc4Sc3ccccc23 / Training
Penbutolol / CCR3 / -1 / CC(C)(C)NC[C@H](O)COc1ccccc1C2CCCC2 / Training
Pergolide / CCR3 / -1 / CSC[C@@H]4CC1C(Cc2cnc3cccc1c23)N(C4)CCC / Training
Phenelzine / CCR3 / -1 / NNCCc1ccccc1 / Prediction
Phensuximide / CCR3 / -1 / O=C1C(CC(=O)N1C)c2ccccc2 / Training
Phentolamine / CCR3 / -1 / Cc1ccc(cc1)N(CC2=NCCN2)c3cc(O)ccc3 / Training
Phenylbutazone / CCR3 / -1 / O=C3C(CCCC)C(=O)N(c1ccccc1)N3c2ccccc2 / Training
Phenytoin / CCR3 / -1 / O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 / Prediction
Pilocarpine / CCR3 / -1 / Cn2cncc2C[C@H]1COC(=O)[C@H]1CC / Training
Pimozide / CCR3 / -1 / Fc1ccc(cc1)C(CCCN2CCC(CC2)N3c4ccccc4NC3=O)c5ccc(F)cc5 / Training
Pindolol / CCR3 / -1 / CC(C)NCC(O)COc2cccc1nccc12 / Training
Pramipexole / CCR3 / -1 / CCCN[C@@H]1Cc2sc(N)nc2CC1 / Prediction
Probenecid / CCR3 / -1 / O=S(=O)(N(CCC)CCC)c1ccc(cc1)C(=O)O / Training
Procarazine / CCR3 / -1 / CC(C)NC(=O)c1ccc(CNNC)cc1 / Training
Prochlorperazine / CCR3 / -1 / CN1CCN(CC1)CCCN2c4ccccc4Sc3ccc(Cl)cc23 / Training
Procyclidine / CCR3 / -1 / OC(CCN1CCCC1)(c2ccccc2)C3CCCCC3 / Prediction
Promazine / CCR3 / -1 / CN(C)CCCN1c3ccccc3Sc2ccccc12 / Training
Propantheline / CCR3 / -1 / CC(C)[N+](C)(CCOC(=O)C1c3ccccc3Oc2ccccc12)C(C)C / Training
Pseudoephedrine / CCR3 / -1 / OC(C(C)NC)c1ccccc1 / Training
Pyrantel / CCR3 / -1 / CN2CCCN=C2/C=C/c1cccs1 / Prediction
Pyridostigmine / CCR3 / -1 / O=C(Oc1ccc[n+](C)c1)N(C)C / Training
Quazepam / CCR3 / -1 / Fc3ccccc3C2=NCC(=S)N(CC(F)(F)F)c1ccc(Cl)cc12 / Training
Quinidine / CCR3 / -1 / COc1cc2c(cc1)nccc2[C@H](O)C4CC3CCN4CC3C=C / Training
Ranitidine / CCR3 / -1 / [O-][N+](=O)\C=C(/NC)NCCSCc1ccc(CN(C)C)o1 / Prediction
Rifampin / CCR3 / -1 / CN1CCN(CC1)/N=C/c3c2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]5(C)Oc4c(C)c(O)c(c2O)c(c3O)c4C5=O / Training
Risperidone / CCR3 / -1 / FC3=CC1=C(C=C3)C(C2CCN(CCC4=C(C)N=C5N(CCCC5)C4=O)CC2)=NO1 / Training
Ropinirole / CCR3 / -1 / CCCN(CCC)CCc1cccc2NC(=O)Cc12 / Training
Salbutamol / CCR3 / -1 / OCc1cc(ccc1O)C(O)CNC(C)(C)C / Prediction
Salmeterol / CCR3 / -1 / OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc2ccccc2 / Training
Selegiline / CCR3 / -1 / C#CCN(C)[C@H](C)Cc1ccccc1 / Training
Sertraline / CCR3 / -1 / Clc1ccc(cc1Cl)[C@@H]3CC[C@H](NC)c2ccccc23 / Training
Sotalol / CCR3 / -1 / O=S(C)(=O)Nc1ccc(cc1)C(O)CNC(C)C / Prediction
Sulfinpyrazone / CCR3 / -1 / O=C4C(CCS(=O)c1ccccc1)C(=O)N(c2ccccc2)N4c3ccccc3 / Training
Tegafur / CCR3 / -1 / FC1=CN(C(=O)NC1=O)C2CCCO2 / Training
Temazepam / CCR3 / -1 / Clc1ccc2c(c1)C(=NC(O)C(=O)N2C)c3ccccc3 / Training
Terpin / CCR3 / -1 / C[C@@]1(O)CC[C@@H](CC1)C(C)(C)O / Prediction
Theophylline / CCR3 / -1 / O=C(N2C)C(NC=N1)=C1N(C)C2=O / Training
Tolbutamide / CCR3 / -1 / Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCCC / Training
Tolcapone / CCR3 / -1 / Oc1cc(cc([N+]([O-])=O)c1O)C(=O)c2ccc(C)cc2 / Training
Tranylcypromine / CCR3 / -1 / N[C@@H]2C[C@H]2c1ccccc1 / Prediction
Trazodone / CCR3 / -1 / Clc1cccc(c1)N2CCN(CC2)CCCN3N=C4C=CC=CN4C3=O / Training
Triamcinolone / CCR3 / -1 / OCC(=O)[C@@]3(O)[C@H](O)C[C@H]2[C@@H]4CCC1=CC(=O)C=C[C@]1(C)[C@@]4(F)C(O)C[C@@]23C / Training
Triazolam / CCR3 / -1 / Clc4ccccc4C1=NCc3nnc(C)n3c2ccc(Cl)cc12 / Training
Trifluoperazine / CCR3 / -1 / FC(F)(F)c2cc3N(CCCN1CCN(C)CC1)c4ccccc4Sc3cc2 / Prediction
Triflupromazine / CCR3 / -1 / FC(F)(F)c1cc2N(CCCN(C)C)c3ccccc3Sc2cc1 / Training
Trimipramine / CCR3 / -1 / CN(C)CC(C)CN2c3ccccc3CCc1ccccc12 / Training
Valproic acid / CCR3 / -1 / CCCC(CCC)C(=O)O / Training
Vancomycin / CCR3 / -1 / O=C(O)[C@@H]%10NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c7ccc(Oc5cc6cc(Oc1ccc(cc1Cl)[C@H]2O)c5OC4OC(CO)C(O)C(O)C4OC3CC(C)(N)C(O)C(C)O3)c(Cl)c7)c8ccc(O)c(c8)c9c(O)cc(O)cc9%10 / Prediction
Venlafaxine / CCR3 / -1 / OC1(CCCCC1)C(CN(C)C)c2ccc(OC)cc2 / Training
Verapamil / CCR3 / -1 / COc1cc(ccc1OC)C(C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C / Training
Wytensin / CCR3 / -1 / Clc1cccc(Cl)c1/C=N/NC(=N)N / Training
Zafirlukast / CCR3 / -1 / Cc1ccccc1S(=O)(=O)NC(=O)c5ccc(Cc3cn(C)c2ccc(cc23)NC(=O)OC4CCCC4)c(OC)c5 / Prediction
Zaleplon / CCR3 / -1 / CC(=O)N(CC)c1cccc(c1)c2ccnc3c(cnn23)C#N / Training
Zileuton / CCR3 / -1 / NC(=O)N(O)C(C)c1cc2ccccc2s1 / Training
Zonisamide / CCR3 / -1 / NS(=O)(=O)Cc2noc1ccccc12 / Training
Zopiclone / CCR3 / -1 / CN1CCN(CC1)C(=O)OC4c2nccnc2C(=O)N4c3ccc(Cl)cn3 / Prediction
CHEMBL21106 / CCR5 / 1 / OC(=O)[C@@H](CC1CC1)N2C[C@H](CN3CCC(CCC(F)(F)c4ccc(F)cc4)CC3)[C@H](C2)c5cccc(F)c5 / Training
CHEMBL20345 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CCSc4ccc(F)cc4)CC3)[C@H](C2)c5cccc(F)c5 / Training
CHEMBL102826 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Training
CHEMBL316475 / CCR5 / 1 / OC(=O)[C@@H](CC1CC1)N2C[C@H](CN3CCC(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Prediction
CHEMBL20896 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Training
CHEMBL320386 / CCR5 / 1 / OC(=O)[C@@H](C1CCC1)N2C[C@H](CN3CCC(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Training
CHEMBL328445 / CCR5 / 1 / [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(Cc4ccccc4)C[C@@H]3c5ccccc5)CC2)cc1 / Training
CHEMBL93139 / CCR5 / 1 / CN(C[C@@](C)(CCN1CCC(CC1)N(CC=C)C(=O)OCc2ccc(cc2)[N+](=O)[O-])c3ccccc3)S(=O)(=O)c4ccccc4 / Prediction
CHEMBL157491 / CCR5 / 1 / [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN4OC5(CCCCC5)C[C@H]4[C@@H]3c6ccccc6)CC2)cc1 / Training
CHEMBL20622 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CCC(F)(F)c4ccc(F)cc4)CC3)[C@H](C2)c5ccccc5 / Training
CHEMBL21147 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CCCc4ccc(cc4)C(F)(F)F)CC3)[C@H](C2)c5cccc(F)c5 / Training
CHEMBL322422 / CCR5 / 1 / Cn1nnnc1c2ccc(CCCC3(O)CCN(C[C@H]4CN(CC5CCCCC5)C[C@@H]4c6ccccc6)CC3)cc2 / Prediction
CHEMBL99909 / CCR5 / 1 / OC(=O)[C@@H](C1CCCC1)N2C[C@H](CN3CCC(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Training
CHEMBL319593 / CCR5 / 1 / OC1(CCCc2ccc(cc2)c3nnn[nH]3)CCN(C[C@H]4CN(CC5CCCCC5)C[C@@H]4c6ccccc6)CC1 / Training
CHEMBL431852 / CCR5 / 1 / [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c4ccccc4)C(=O)c5ccccc5)CC2)cc1 / Training
CHEMBL329893 / CCR5 / 1 / [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c4ccccc4)C(=O)C5CCCC5)CC2)cc1 / Prediction
CHEMBL520091 / CCR5 / 1 / OC(=O)[C@@H](CC1CC1)N2C[C@H](CN3CCC(CC3)c4cnc(Cc5ccccc5)s4)[C@H](C2)c6ccccc6 / Training
CHEMBL511493 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc(Cc5ccccc5)s4)[C@H](C2)c6ccccc6 / Training
CHEMBL326487 / CCR5 / 1 / OC(=O)C(CC1CC1)N2C[C@H](CN3CCC(CC3)c4cnc(Cc5ccccc5)s4)C(C2)c6ccccc6 / Training
CHEMBL333619 / CCR5 / 1 / OC(=O)C(CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc(Cc5ccccc5)s4)C(C2)c6ccccc6 / Prediction
CHEMBL480503 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4cnc(Cc5ccccc5)s4)[C@H](C2)c6ccccc6 / Training
CHEMBL326787 / CCR5 / 1 / OC(=O)C(C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4cnc(Cc5ccccc5)s4)C(C2)c6ccccc6 / Training
CHEMBL21117 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CCC(F)(F)c4ccc(F)cc4)CC3)[C@H](C2)c5cccc(F)c5 / Training
CHEMBL20988 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CCCc4ccc(cc4)C#N)CC3)[C@H](C2)c5cccc(F)c5 / Prediction
CHEMBL282921 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CCC(F)(F)c4ccc(F)cc4)CC3)[C@H](C2)c5ccccc5 / Training
CHEMBL317710 / CCR5 / 1 / OC1(CCCc2ccccc2)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c5ccccc5)CC1 / Training
CHEMBL194497 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5ccc(F)cn45)[C@H](C2)c6cccc(F)c6 / Training
CHEMBL455073 / CCR5 / 1 / OC(=O)[C@@H](CC1CCCCC1)N2C[C@H](CN3CCC(CCC(F)(F)c4ccc(F)cc4)CC3)[C@H](C2)c5ccccc5 / Prediction
CHEMBL480693 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4oc(Cc5ccccc5)nc4)[C@H](C2)c6ccccc6 / Training
CHEMBL419037 / CCR5 / 1 / OC(=O)C(CC1CCC1)N2C[C@H](CN3CCC(CC3)c4oc(Cc5ccccc5)nc4)C(C2)c6ccccc6 / Training
CHEMBL193984 / CCR5 / 1 / CCc1ccn2c(cnc2c1)C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@H](CC6CCC6)C(=O)O)CC3 / Training
CHEMBL441470 / CCR5 / 1 / OC(=O)C(CC1CCC1)N2C[C@H](CN3CCC(CC3)c4c[nH]c(Cc5ccccc5)n4)C(C2)c6ccccc6 / Prediction
CHEMBL278117 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CCS(=O)c4ccc(F)cc4)CC3)[C@H](C2)c5cccc(F)c5 / Training
CHEMBL20453 / CCR5 / 1 / OC(CCC1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CC4)C(=O)O)CC1)c5ccc(F)cc5 / Training
CHEMBL257000 / CCR5 / 1 / CC(=O)N1CCc2c(C1)nc(C)n2[C@@H]3C[C@H]4CC[C@@H](C3)N4CCCN(C(=O)Nc5ccc(cc5)C(F)(F)F)c6ccccc6 / Training
CHEMBL344261 / CCR5 / 1 / CCCN(C1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CCC4)C(=O)O)CC1)c5ncc(F)cn5 / Prediction
CHEMBL103790 / CCR5 / 1 / C[n+]1n[nH]c(n1)c2ccc(CCCC3(O)CCN(C[C@H]4CN(CC5CCCCC5)C[C@@H]4c6ccccc6)CC3)cc2 / Training
CHEMBL464132 / CCR5 / 1 / Cn1nnc(n1)c2ccc(CCCC3(O)CCN(C[C@H]4CN(CC5CCCCC5)C[C@@H]4c6ccccc6)CC3)cc2 / Training
CHEMBL371584 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5ccccn45)[C@H](C2)c6ccccc6 / Training
CHEMBL20831 / CCR5 / 1 / CC(C)[C@@H](N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H](C1)c4cccc(F)c4)C(=O)O / Prediction
CHEMBL278085 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CCCc4ccccc4)CC3)[C@H](C2)c5cccc(F)c5 / Training
CHEMBL344641 / CCR5 / 1 / CCCN(C1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CCC4)C(=O)O)CC1)c5ncc(cn5)C(F)(F)F / Training
CHEMBL371177 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5c(Cl)cc(Cl)cn45)[C@H](C2)c6cccc(F)c6 / Training
CHEMBL471920 / CCR5 / 1 / CC(C)C[C@@H](N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H](C1)c4cccc(F)c4)C(=O)O / Prediction
CHEMBL255429 / CCR5 / 1 / Cc1cccc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5cccnc5 / Training
CHEMBL322603 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(O)(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Training
CHEMBL513564 / CCR5 / 1 / CC(C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cnc(Cc4ccccc4)s3)[C@H](C1)c5ccccc5)C(=O)O / Training
CHEMBL117219 / CCR5 / 1 / CC(C)C(N1C[C@H](CN2CCC(CC2)c3cnc(Cc4ccccc4)s3)C(C1)c5ccccc5)C(=O)O / Prediction
CHEMBL500631 / CCR5 / 1 / CCc1nc(Cc2ccccc2)[nH]c1C3CCN(C[C@H]4CN(C[C@@H]4c5ccccc5)[C@H](CC6CCC6)C(=O)O)CC3 / Training
CHEMBL324482 / CCR5 / 1 / CCc1[nH]c(Cc2ccccc2)nc1C3CCN(C[C@H]4CN(CC4c5cccc(F)c5)C(CC6CCC6)C(=O)O)CC3 / Training
CHEMBL59511 / CCR5 / 1 / Cc1cc[n+]([O-])c(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(Cc4cccc(c4)C#N)c5ccccc5 / Training
CHEMBL195753 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5ccc(cn45)[N+](=O)[O-])[C@H](C2)c6cccc(F)c6 / Prediction
CHEMBL472412 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4[nH]c(Cc5ccccc5)nc4Cl)[C@H](C2)c6ccccc6 / Training
CHEMBL332259 / CCR5 / 1 / OC(=O)C(CC1CCC1)N2C[C@H](CN3CCC(CC3)c4[nH]c(Cc5ccccc5)nc4Cl)C(C2)c6cccc(F)c6 / Training
CHEMBL352981 / CCR5 / 1 / CCn1ncc(CCc2ccccc2)c1C3CCN(C[C@H]4CN(C[C@@H]4c5ccccc5)[C@H](C6CCCCC6)C(=O)O)CC3 / Training
CHEMBL113693 / CCR5 / 1 / OC(=O)C(C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4c[nH]c(Cc5ccccc5)n4)C(C2)c6ccccc6 / Prediction
CHEMBL520755 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4cnc(Cc5ccccc5)[nH]4)[C@H](C2)c6ccccc6 / Training
CHEMBL318406 / CCR5 / 1 / CC(C)[C@@H](N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c4ccccc4)C(=O)O / Training
CHEMBL377914 / CCR5 / 1 / Fc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c4ccccc4)CC2)cc1 / Training
CHEMBL325012 / CCR5 / 1 / OC(=O)C(CC1CC1)N2C[C@H](CN3CCC(CC3)c4[nH]c(Cc5ccccc5)nc4Cl)C(C2)c6cccc(F)c6 / Prediction
CHEMBL330928 / CCR5 / 1 / OC(=O)C(CC1CC1)N2C[C@H](CN3CCC(CC3)c4c[nH]c(Cc5ccccc5)n4)C(C2)c6ccccc6 / Training
CHEMBL471251 / CCR5 / 1 / CCc1nc(Cc2ccccc2)sc1C3CCN(C[C@H]4CN(C[C@@H]4c5ccccc5)[C@H](CC6CCC6)C(=O)O)CC3 / Training
CHEMBL539175 / CCR5 / 1 / CCc1nc(Cc2ccccc2)sc1C3CCN(C[C@H]4CN(CC4c5cccc(F)c5)C(CC6CCC6)C(=O)O)CC3 / Training
CHEMBL281607 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CCCc4ccc(F)cc4)CC3)[C@H](C2)c5cccc(F)c5 / Prediction
CHEMBL281176 / CCR5 / 1 / CC(C)[C@@H](N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@H](C1)c4cccc(F)c4)C(=O)O / Training
CHEMBL58897 / CCR5 / 1 / Cc1cccc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)Nc4ccc(cc4)C(F)(F)F / Training
CHEMBL275998 / CCR5 / 1 / CCCN(C1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CCC4)C(=O)O)CC1)c5nccc(OC)n5 / Training
CHEMBL193822 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5ccc(cn45)c6ccccc6)[C@H](C2)c7cccc(F)c7 / Prediction
CHEMBL511634 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4onc(Cc5ccccc5)c4)[C@H](C2)c6ccccc6 / Training
CHEMBL471909 / CCR5 / 1 / CC(C)C[C@@H](N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@H](C1)c4cccc(F)c4)C(=O)O / Training
CHEMBL255644 / CCR5 / 1 / CC1(CCN(CC1)C(=O)c2c(Cl)cncc2Cl)N3CCC(CC3)N(c4ccccc4)c5cccnc5 / Training
CHEMBL101961 / CCR5 / 1 / OC(=O)[C@H](N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@H](C1)c4ccccc4)c5ccccc5 / Prediction
CHEMBL435709 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4oncc4Cc5ccccc5)[C@H](C2)c6ccccc6 / Training
CHEMBL328297 / CCR5 / 1 / [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c4ccccc4)C(=O)c5ccccc5Cl)CC2)cc1 / Training
CHEMBL327241 / CCR5 / 1 / [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c4ccccc4)C(=O)c5cccc6ccccc56)CC2)cc1 / Training
CHEMBL435886 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5ccc(cn45)C(F)(F)F)[C@H](C2)c6cccc(F)c6 / Prediction
CHEMBL193440 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CCCn4cnc5ccccc45)CC3)[C@H](C2)c6ccccc6 / Training
CHEMBL193988 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5ccc(Cl)cn45)[C@H](C2)c6cccc(F)c6 / Training
CHEMBL449758 / CCR5 / 1 / CCc1nc(Cc2ccccc2)oc1C3CCN(C[C@H]4CN(C[C@@H]4c5ccccc5)[C@H](CC6CCC6)C(=O)O)CC3 / Training
CHEMBL116584 / CCR5 / 1 / CCc1nc(Cc2ccccc2)oc1C3CCN(C[C@H]4CN(CC4c5cccc(F)c5)C(CC6CCC6)C(=O)O)CC3 / Prediction
CHEMBL20602 / CCR5 / 1 / CC(C)[C@@H](N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@H](C1)c4cccc(F)c4)C(=O)O / Training
CHEMBL470510 / CCR5 / 1 / CC(C)C[C@@H](N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@H](C1)c4cccc(F)c4)C(=O)O / Training
CHEMBL435727 / CCR5 / 1 / CCC(CC)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccccc4)nn3CC)[C@H](C1)c5cccc(F)c5)C(=O)O / Training
CHEMBL444497 / CCR5 / 1 / COC(=O)C(N1CCC(CCN2[C@@H]3CC[C@@H]2CC(C3)n4c(C)nc5ccccc45)(CC1)c6ccccc6)c7ccc(F)cc7 / Prediction
CHEMBL255856 / CCR5 / 1 / Cc1ccnc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5cccnc5 / Training
CHEMBL61424 / CCR5 / 1 / Cc1ncnc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5ccccc5 / Training
CHEMBL420465 / CCR5 / 1 / OC1(CCCc2ccc(Cc3nn[nH]n3)cc2)CCN(C[C@H]4CN(CC5CCCCC5)C[C@@H]4c6ccccc6)CC1 / Training
CHEMBL198758 / CCR5 / 1 / CCN(C1CCN(CCC(c2ccccc2)c3ccc(cc3)C#N)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C / Prediction
CHEMBL196497 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5cnccn45)[C@H](C2)c6ccccc6 / Training
CHEMBL480890 / CCR5 / 1 / CCc1nc(Cc2ccccc2)sc1C3CCN(C[C@H]4CN(C[C@@H]4c5ccccc5)[C@H](CC(C)C)C(=O)O)CC3 / Training
CHEMBL255645 / CCR5 / 1 / CC1(CCN(CC1)C(=O)c2c(Cl)c[n+]([O-])cc2Cl)N3CCC(CC3)N(c4ccccc4)c5cccnc5 / Training
CHEMBL103343 / CCR5 / 1 / OC[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(O)(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Prediction
CHEMBL99788 / CCR5 / 1 / COC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(O)(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Training
CHEMBL103813 / CCR5 / 1 / OC[C@H](C1CCCCC1)N2C[C@H](CN3CCC(O)(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Training
CHEMBL442396 / CCR5 / 1 / CCc1nc(Cc2ccccc2)sc1C3CCN(C[C@H]4CN(CC4c5cccc(F)c5)C(C(C)C)C(=O)O)CC3 / Training
CHEMBL1172043 / CCR5 / 1 / O[C@@]1(CN(C[C@@H]1CN2CCC(CC2)N(CC=C)C(=O)OCc3ccc(Cl)cc3)C(=O)C4CCCC4)c5ccccc5 / Prediction
CHEMBL1172048 / CCR5 / 1 / O[C@@]1(CN(C[C@@H]1CN2CCC(CC2)N(CC=C)C(=O)NCc3ccc(cc3)C(F)(F)F)C(=O)C4CCCC4)c5ccccc5 / Training
CHEMBL280344 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CCS(=O)(=O)c4ccc(F)cc4)CC3)[C@H](C2)c5cccc(F)c5 / Training
CHEMBL137327 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)N(CC4CC4)c5ncccn5)[C@H](C2)c6cccc(F)c6 / Training
CHEMBL325183 / CCR5 / 1 / OC(=O)C(C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4csc(n4)c5ccccc5)C(C2)c6ccccc6 / Prediction
CHEMBL343745 / CCR5 / 1 / CCCN(C1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CCC4)C(=O)O)CC1)c5nccc(n5)C(F)(F)F / Training
CHEMBL342842 / CCR5 / 1 / CCCN(C1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CCC4)C(=O)O)CC1)c5ccncn5 / Training
CHEMBL175327 / CCR5 / 1 / CCn1nc(Cc2ccccc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@H](CC6CC6)C(=O)O)CC3 / Training
CHEMBL471542 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4cc(Cc5ccccc5)on4)[C@H](C2)c6ccccc6 / Prediction
CHEMBL173095 / CCR5 / 1 / CCn1nc(Cc2ccccc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@H](CC6CCC6)C(=O)O)CC3 / Training
CHEMBL207182 / CCR5 / 1 / CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c4ccc(Cl)c(Cl)c4 / Training
CHEMBL173064 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4nocc4Cc5ccccc5)[C@H](C2)c6ccccc6 / Training
CHEMBL367787 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4n[nH]cc4CCc5ccccc5)[C@H](C2)c6ccccc6 / Prediction
CHEMBL481080 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4csc(Cc5ccccc5)n4)[C@H](C2)c6ccccc6 / Training
CHEMBL401929 / CCR5 / 1 / CC1(CCN(CC1)C(=O)c2cccc3ccccc23)N4CCC(CC4)N(c5ccccc5)c6cccnc6 / Training
CHEMBL116956 / CCR5 / 1 / OC(=O)C(C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4csc(Cc5ccccc5)n4)C(C2)c6ccccc6 / Training
CHEMBL1222769 / CCR5 / 1 / O[C@@]1(CN(C[C@@H]1CN2CCC(CC2)N(CC=C)C(=O)NCc3ccc(cc3)C(F)(F)F)C(=O)C4CCCC4)c5cccc(F)c5 / Prediction
CHEMBL301454 / CCR5 / 1 / Cc1cccc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(Cc4ccccc4)c5ccccc5 / Training
CHEMBL283788 / CCR5 / 1 / COC(=O)C(CCC1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CC4)C(=O)O)CC1)c5ccc(F)cc5 / Training
CHEMBL343366 / CCR5 / 1 / CCN(C1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CCC4)C(=O)O)CC1)c5ncccn5 / Training
CHEMBL481274 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4oc(Cc5ccccc5)cn4)[C@H](C2)c6ccccc6 / Prediction
CHEMBL116856 / CCR5 / 1 / OC(=O)C(C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4oc(Cc5ccccc5)cn4)C(C2)c6ccccc6 / Training
CHEMBL1172625 / CCR5 / 1 / CNS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c4ccccc4)C(=O)C5CCCC5)CC2)cc1 / Training
CHEMBL21167 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CCC(=O)c4ccc(F)cc4)CC3)[C@H](C2)c5ccccc5 / Training
CHEMBL20598 / CCR5 / 1 / CC(O)(CCC1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CC4)C(=O)O)CC1)c5ccc(F)cc5 / Prediction
CHEMBL138437 / CCR5 / 1 / CCCN(C1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](C4CCCCC4)C(=O)O)CC1)c5ncccn5 / Training
CHEMBL480504 / CCR5 / 1 / OC(=O)[C@@H](CC1CC1)N2C[C@H](CN3CCC(CC3)c4oc(Cc5ccccc5)nc4)[C@H](C2)c6ccccc6 / Training
CHEMBL352514 / CCR5 / 1 / CCn1nc(Cc2ccccc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5ccccc5)[C@H](C6CCC6)C(=O)O)CC3 / Training
CHEMBL325446 / CCR5 / 1 / OC(=O)C(CC1CC1)N2C[C@H](CN3CCC(CC3)c4oc(Cc5ccccc5)nc4)C(C2)c6ccccc6 / Prediction
CHEMBL1172050 / CCR5 / 1 / O[C@@]1(CN(C[C@@H]1CN2CCC(CC2)N(CC=C)C(=O)NCc3ccc(F)cc3F)C(=O)C4CCCC4)c5ccccc5 / Training
CHEMBL1172051 / CCR5 / 1 / O[C@@]1(CN(C[C@@H]1CN2CCC(CC2)N(CC=C)C(=O)NCc3ccc(F)c(F)c3)C(=O)C4CCCC4)c5ccccc5 / Training
CHEMBL335562 / CCR5 / 1 / CCCN(C1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CCC4)C(=O)O)CC1)c5cncnc5 / Training
CHEMBL204743 / CCR5 / 1 / CCCCOCCOc1ccc(cc1)c2ccc3N(Cc4cnn(C)c4)CCC\C(=C/c3c2)\C(=O)Nc5ccc(cc5)S(=O)Cc6cncn6CCC / Prediction
CHEMBL380447 / CCR5 / 1 / CCCCOCCOc1ccc(cc1)c2ccc3N(CCC)CCC\C(=C/c3c2)\C(=O)Nc4ccc(cc4)S(=O)Cc5cncn5CCC / Training
CHEMBL255857 / CCR5 / 1 / Cc1nc(CN(C2CCN(CC2)C3(C)CCN(CC3)C(=O)c4c(C)cc[n+]([O-])c4C)c5ccccc5)cs1 / Training
CHEMBL437494 / CCR5 / 1 / CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)Sc3ccc(F)cc3)c4ccc(Cl)c(Cl)c4 / Training
CHEMBL207630 / CCR5 / 1 / CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(Cc3ccc(cc3)C#N)CC2)c4ccc(Cl)c(Cl)c4 / Prediction
CHEMBL1172045 / CCR5 / 1 / O[C@@]1(CN(C[C@@H]1CN2CCC(CC2)N(CC=C)C(=O)NCc3ccc(F)cc3)C(=O)C4CCCC4)c5ccccc5 / Training
CHEMBL428104 / CCR5 / 1 / CCCN(C1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CCC4)C(=O)O)CC1)c5ncccn5 / Training
CHEMBL255646 / CCR5 / 1 / Cc1cc[n+]([O-])c(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5ccccn5 / Training
CHEMBL204821 / CCR5 / 1 / CCCCOCCOc1ccc(cc1)c2ccc3N(CC(C)C)CCC(=Cc3c2)C(=O)Nc4ccc(cc4)S(=O)Cc5cncn5CCC / Prediction
CHEMBL61536 / CCR5 / 1 / Cc1cc[n+]([O-])c(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(Cc4ccccc4)c5ccccc5 / Training
CHEMBL320149 / CCR5 / 1 / OC(=O)CCc1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c5ccccc5)CC2)cc1 / Training
CHEMBL511494 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4ncc(Cc5ccccc5)s4)[C@H](C2)c6ccccc6 / Training
CHEMBL524001 / CCR5 / 1 / CO\C(=N\C#N)\N1CCC(CCN2[C@@H]3CC[C@@H]2CC(C3)n4c(C)nc5ccccc45)(CC1)c6ccccc6 / Prediction
CHEMBL255430 / CCR5 / 1 / Cc1cccc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5ccncc5 / Training
CHEMBL318210 / CCR5 / 1 / CC(C)[C@@H](N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@H](C1)c4ccccc4)C(=O)O / Training
CHEMBL214818 / CCR5 / 1 / Cc1nc2ccccc2n1C3CC4CCC(C3)N4CC[C@H](NC(=O)C5CCC5)c6ccccc6 / Training
CHEMBL332483 / CCR5 / 1 / OC(=O)C(C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4ncc(Cc5ccccc5)s4)C(C2)c6ccccc6 / Prediction
CHEMBL179141 / CCR5 / 1 / CN(CC(C)(CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c3ccccc3)S(=O)(=O)c4ccccc4 / Training
CHEMBL179209 / CCR5 / 1 / CN(CC(C)(CCN1CCC2C(CCN2C(=O)OCc3ccc(cc3)[N+](=O)[O-])C1)c4ccccc4)S(=O)(=O)c5ccccc5 / Training
CHEMBL430867 / CCR5 / 1 / CCN(C1CCN(C[C@H]2CN(C[C@@H]2c3ccccc3)C(=O)C4CCCC4)CC1)C(=O)OCc5ccccc5 / Training
CHEMBL93851 / CCR5 / 1 / CCN(C1CCN(C[C@H]2CN(C[C@@H]2c3ccccc3)C(=O)c4ccccc4Cl)CC1)C(=O)OCc5ccccc5 / Prediction
CHEMBL1172624 / CCR5 / 1 / NS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c4ccccc4)C(=O)C5CCCC5)CC2)cc1 / Training
CHEMBL499483 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4cc(n[nH]4)C(F)(F)c5ccccc5)[C@H](C2)c6ccccc6 / Training
CHEMBL170543 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4n[nH]cc4C(F)(F)c5ccccc5)[C@H](C2)c6ccccc6 / Training
CHEMBL202814 / CCR5 / 1 / CCCCOCCOc1ccc(cc1)c2ccc3N(CCC)CCC\C(=C/c3c2)\C(=O)Nc4ccc(cc4)S(=O)Cc5nncn5CCC / Prediction
CHEMBL207487 / CCR5 / 1 / CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(Cc3ccc(cc3)S(=O)(=O)C)CC2)c4ccc(Cl)c(Cl)c4 / Training
CHEMBL172659 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4cc(Cc5ccccc5)n[nH]4)[C@H](C2)c6ccccc6 / Training
CHEMBL60225 / CCR5 / 1 / Cc1cccc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(Cc4ccccc4)c5ccc(Br)cc5 / Training
CHEMBL197641 / CCR5 / 1 / CCN(C1CCN(CCC(c2ccccc2)c3ccc(cc3)C(F)(F)F)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C / Prediction
CHEMBL366626 / CCR5 / 1 / CCn1cc(CCc2ccccc2)c(n1)C3CCN(C[C@H]4CN(C[C@@H]4c5ccccc5)[C@H](C6CCCCC6)C(=O)O)CC3 / Training
CHEMBL58441 / CCR5 / 1 / CC1(CCN(CC1)C(=O)c2c(Cl)cccc2Cl)N3CCC(CC3)N(c4ccccc4)c5ccccc5 / Training
CHEMBL203536 / CCR5 / 1 / CCCCOCCOc1ccc(cc1)c2ccc3N(CC(C)C)CCC\C(=C/c3c2)\C(=O)Nc4ccc(cc4)S(=O)Cc5nncn5CCC / Training
CHEMBL435259 / CCR5 / 1 / [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN4O[C@@H](C[C@H]4[C@@H]3c5ccccc5)c6ccccc6)CC2)cc1 / Prediction
CHEMBL364070 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)n4cnc5ccccc45)[C@H](C2)c6ccccc6 / Training
CHEMBL193972 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CCn4cnc5ccccc45)CC3)[C@H](C2)c6ccccc6 / Training
CHEMBL1172046 / CCR5 / 1 / O[C@@]1(CN(C[C@@H]1CN2CCC(CC2)N(CC=C)C(=O)NCc3ccc(Cl)cc3)C(=O)C4CCCC4)c5ccccc5 / Training
CHEMBL61373 / CCR5 / 1 / Cc1nc(nc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5ccccc5)c6ccncc6 / Prediction
CHEMBL436290 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)n4cnc5cccnc45)[C@H](C2)c6ccccc6 / Training
CHEMBL382252 / CCR5 / 1 / CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(Cc3cccc(c3)C(=O)N)CC2)c4ccc(Cl)c(Cl)c4 / Training
CHEMBL1172035 / CCR5 / 1 / O[C@@]1(CN(C[C@@H]1CN2CCC(CC2)N(CC=C)C(=O)OCc3ccc(cc3)[N+](=O)[O-])C(=O)C4CCCC4)c5ccccc5 / Training
CHEMBL58004 / CCR5 / 1 / Cc1nc[n+]([O-])c(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5ccccc5 / Prediction
CHEMBL205539 / CCR5 / 1 / CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)S(=O)(=O)c3ccc(F)cc3)c4ccc(Cl)c(Cl)c4 / Training
CHEMBL1172052 / CCR5 / 1 / CNS(=O)(=O)c1ccc(CNC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c4ccccc4)C(=O)C5CCCC5)CC2)cc1 / Training
CHEMBL1222771 / CCR5 / 1 / CNS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c4cccc(F)c4)C(=O)C5CCCC5)CC2)cc1 / Training
CHEMBL61828 / CCR5 / 1 / Cc1ccnc(C)c1C(=O)N2CCC(CC2)N3CCC(CC3)N(c4ccccc4)c5ccccc5 / Prediction
CHEMBL1096764 / CCR5 / 1 / Cc1cccc(C)c1C(=O)N2C[C@H]3CN(CC[C@H](NC(=O)C4CCCCC4)c5ccccc5)C[C@H]3C2 / Training
CHEMBL193678 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5cccnn45)[C@H](C2)c6ccccc6 / Training
CHEMBL318909 / CCR5 / 1 / OC(=O)c1cccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c5ccccc5)CC2)c1 / Training
CHEMBL475606 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5cccnn45)[C@H](C2)c6cccc(F)c6 / Prediction
CHEMBL492728 / CCR5 / 1 / Cc1nc2ccccc2n1C3C[C@H]4CC[C@H](C3)N4CCC5(CCN(Cc6occc6)CC5)c7ccccc7 / Training
CHEMBL509665 / CCR5 / 1 / CC(C)O\C(=N\C#N)\N1CCC(CCN2[C@@H]3CC[C@@H]2CC(C3)n4c(C)nc5ccccc45)(CC1)c6ccccc6 / Training
CHEMBL508114 / CCR5 / 1 / Cc1cccc(C(N2CCC(CCN3[C@@H]4CC[C@@H]3CC(C4)n5c(C)nc6ccccc56)(CC2)c7ccccc7)C(=O)O)c1C / Training
CHEMBL318681 / CCR5 / 1 / OC(=O)[C@@H](C1CC1)N2C[C@H](CN3CCC(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Prediction
CHEMBL102675 / CCR5 / 1 / C[C@@H](N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@H](C1)c4ccccc4)C(=O)O / Training
CHEMBL366536 / CCR5 / 1 / CCCCn1nc(Cc2ccccc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5ccccc5)[C@H](C6CCCCC6)C(=O)O)CC3 / Training
CHEMBL368265 / CCR5 / 1 / CCn1ncc(Cc2ccccc2)c1C3CCN(C[C@H]4CN(C[C@@H]4c5ccccc5)[C@H](C6CCCCC6)C(=O)O)CC3 / Training
CHEMBL1172047 / CCR5 / 1 / O[C@@]1(CN(C[C@@H]1CN2CCC(CC2)N(CC=C)C(=O)NCc3ccc(cc3)[N+](=O)[O-])C(=O)C4CCCC4)c5ccccc5 / Prediction
CHEMBL207654 / CCR5 / 1 / CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)S(=O)c3ccc(F)cc3)c4ccc(Cl)c(Cl)c4 / Training
CHEMBL556314 / CCR5 / 1 / Cc1cc[n+]([O-])c(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5ccccc5 / Training
CHEMBL207190 / CCR5 / 1 / CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c4ccc(Cl)c(Cl)c4 / Training
CHEMBL1172626 / CCR5 / 1 / CN(C)S(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c4ccccc4)C(=O)C5CCCC5)CC2)cc1 / Prediction
CHEMBL1172157 / CCR5 / 1 / O[C@@]1(CN(C[C@@H]1CN2CCC(CC2)N(CC=C)C(=O)Cc3ccccc3)C(=O)C4CCCC4)c5ccccc5 / Training
CHEMBL193870 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5ncccn45)[C@H](C2)c6ccccc6 / Training
CHEMBL472798 / CCR5 / 1 / OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5ncccn45)[C@H](C2)c6cccc(F)c6 / Training
CHEMBL207004 / CCR5 / 1 / CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(Cc3ccc(cc3)C(=O)N)CC2)c4ccc(C)c(Cl)c4 / Prediction
CHEMBL1171030 / CCR5 / 1 / O[C@@]1(CN(C[C@@H]1CN2CCC(CC2)N(CC=C)C(=O)Cc3ccc(Cl)cc3)C(=O)C4CCCC4)c5ccccc5 / Training
CHEMBL468150 / CCR5 / 1 / OC1(CCCc2ccccc2)CCN(C[C@H]3CN(C[C@@H]3c4ccccc4)[C@H](C5CCCCC5)C(=C)Cc6ccccc6)CC1 / Training
CHEMBL101333 / CCR5 / 1 / OC1(CCCc2ccccc2)CCN(C[C@H]3CN(C[C@@H]3c4ccccc4)[C@H](C5CCCCC5)C(=O)OCc6ccccc6)CC1 / Training
CHEMBL178189 / CCR5 / 1 / CN(C[C@](C)(CCN1CCC2C(CCN2C(=O)OCc3ccc(cc3)[N+](=O)[O-])C1)c4ccccc4)S(=O)(=O)c5ccccc5 / Prediction
CHEMBL278383 / CCR5 / 1 / OC(=O)[C@@H](CC1CC1)N2C[C@H](CN3CCC(CCC4(OCCO4)c5ccc(F)cc5)CC3)[C@H](C2)c6cccc(F)c6 / Training
CHEMBL59328 / CCR5 / 1 / CC1(CCN(CC1)C(=O)c2cccc3ccccc23)N4CCC(CC4)N(c5ccccc5)c6ccccc6 / Training
CHEMBL504250 / CCR5 / 1 / OCCOC(CCC1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CC4)C(=O)O)CC1)c5ccc(F)cc5 / Training
CHEMBL58248 / CCR5 / 1 / Cc1cc[n+]([O-])c(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(Cc4ccc(cc4)C#N)c5ccccc5 / Prediction
CHEMBL471766 / CCR5 / 1 / CC(C)[C@@H](N1C[C@H](CN2CCC(CC2)c3oc(Cc4ccccc4)nc3)[C@H](C1)c5ccccc5)C(=O)O / Training
CHEMBL377026 / CCR5 / 1 / CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(Cc3ccc(cc3)C(=O)N)CC2)c4ccc(Cl)c(Cl)c4 / Training
CHEMBL324120 / CCR5 / 1 / CC(C)C(N1C[C@H](CN2CCC(CC2)c3oc(Cc4ccccc4)nc3)C(C1)c5ccccc5)C(=O)O / Training
CHEMBL343160 / CCR5 / 1 / CCCN(C1CCN(C[C@H]2CN(C[C@@H]2c3ccccc3)[C@H](C4CCCCC4)C(=O)O)CC1)c5ccccn5 / Prediction
CHEMBL1222775 / CCR5 / 1 / CNS(=O)(=O)c1ccc(CNC(=O)N(CC=C)[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@H]4CN(C[C@]4(O)c5cccc(F)c5)C(=O)C6CCCC6)cc1 / Training
CHEMBL1172623 / CCR5 / 1 / CS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c4ccccc4)C(=O)C5CCCC5)CC2)cc1 / Training
CHEMBL1096765 / CCR5 / 1 / Cc1cccc(C)c1C(=O)N2C[C@H]3CN(CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5)C[C@H]3C2 / Training
CHEMBL524050 / CCR5 / 1 / CC(C)NC(=O)N1CCC(CCN2[C@@H]3CC[C@@H]2CC(C3)n4c(C)nc5ccccc45)(CC1)c6ccccc6 / Prediction
CHEMBL505443 / CCR5 / 1 / Cc1nc2ccccc2n1C3C[C@H]4CC[C@H](C3)N4CCC5(CCN(CC5)C(C(=O)O)c6ccc(F)cc6)c7cccc(F)c7 / Training
CHEMBL1078231 / CCR5 / 1 / CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC13CCN(CC3)C4(C)CCN(CC4)C(=O)c5c(C)ncnc5C / Training
CHEMBL100958 / CCR5 / 1 / COC(=O)[C@H](C1CCCCC1)N2C[C@H](CN3CCC(O)(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Training
CHEMBL103782 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4ccc(F)cc4)[C@H](C2)c5ccccc5 / Prediction
CHEMBL329140 / CCR5 / 1 / CCN(C1CCN(C[C@H]2CN(C[C@@H]2c3ccccc3)C(=O)c4cccc5ccccc45)CC1)C(=O)OCc6ccccc6 / Training
CHEMBL329417 / CCR5 / 1 / CCN(C1CCN(C[C@H]2CN(C[C@@H]2c3ccccc3)C(=O)C4CCCCC4)CC1)C(=O)OCc5ccccc5 / Training
CHEMBL176392 / CCR5 / 1 / Cn1nc(Cc2ccccc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5ccccc5)[C@H](C6CCCCC6)C(=O)O)CC3 / Training
CHEMBL172845 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4n[nH]cc4C5(CC5)c6ccccc6)[C@H](C2)c7ccccc7 / Prediction
CHEMBL207447 / CCR5 / 1 / CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)NS(=O)(=O)c3ccc(F)cc3)c4ccc(Cl)c(Cl)c4 / Training
CHEMBL207301 / CCR5 / 1 / COC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(CC3)S(=O)(=O)C)c4ccc(Cl)c(Cl)c4)CC2)cc1 / Training
CHEMBL367421 / CCR5 / 1 / CCCn1nc(Cc2ccccc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5ccccc5)[C@H](C6CCCCC6)C(=O)O)CC3 / Training
CHEMBL205021 / CCR5 / 1 / CCCCOCCOc1ccc(cc1)c2ccc3N(CCC)CCCC\C(=C/c3c2)\C(=O)Nc4ccc(cc4)S(=O)Cc5cncn5CCC / Prediction
CHEMBL417825 / CCR5 / 1 / OCC(CCC1CCN(C[C@H]2CN(C[C@@H]2c3cccc(F)c3)[C@H](CC4CC4)C(=O)O)CC1)c5ccc(F)cc5 / Training
CHEMBL367863 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4cc(Cc5ccccc5)nn4CC(F)(F)F)[C@H](C2)c6ccccc6 / Training
CHEMBL353827 / CCR5 / 1 / OC(=O)[C@@H](C1CCCCC1)N2C[C@H](CN3CCC(CC3)c4[nH]ncc4Cc5ccccc5)[C@H](C2)c6ccccc6 / Training
CHEMBL161093 / CCR5 / 1 / C(CC1CCN(C[C@H]2CN3O[C@@H](C[C@H]3[C@@H]2c4ccccc4)c5ccccc5)CC1)Cc6ccccc6 / Prediction
CHEMBL423427 / CCR5 / 1 / CCN(C1CCN(C[C@H]2CN3OC4(CCCCC4)C[C@H]3[C@@H]2c5ccccc5)CC1)C(=O)OCc6ccccc6 / Training
CHEMBL1172053 / CCR5 / 1 / CN(C)S(=O)(=O)c1ccc(CNC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c4ccccc4)C(=O)C5CCCC5)CC2)cc1 / Training
CHEMBL137728 / CCR5 / 1 / CCCN(C1CCN(C[C@H]2CN(C[C@@H]2c3ccccc3)[C@H](C4CCCCC4)C(=O)O)CC1)c5cccnc5 / Training
CHEMBL100336 / CCR5 / 1 / OC(=O)Cc1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c5ccccc5)CC2)cc1 / Prediction
CHEMBL508250 / CCR5 / 1 / Cc1nc2ccccc2n1C3C[C@H]4CC[C@H](C3)N4CCC5(CCN(CC5)\C(=N/C#N)\N6CCOCC6)c7ccccc7 / Training
CHEMBL442619 / CCR5 / 1 / Cc1cccc(C)c1C(N2CCC(CCN3[C@@H]4CC[C@@H]3CC(C4)n5c(C)nc6ccccc56)(CC2)c7ccccc7)C(=O)O / Training
CHEMBL506273 / CCR5 / 1 / COC(=O)C(N1CCC(CCN2[C@@H]3CC[C@@H]2CC(C3)n4c(C)nc5ccccc45)(CC1)c6ccccc6)c7ccccc7 / Training
CHEMBL100596 / CCR5 / 1 / OC(=O)[C@H](C1CCCCC1)N2C[C@H](CN3CCC(O)(CCCc4ccccc4)CC3)[C@H](C2)c5ccccc5 / Prediction
CHEMBL212437 / CCR5 / 1 / O=C(N[C@@H](CCN1CCC(CC1)n2cnc(Cc3ccccc3)n2)c4ccccc4)C5CCC5 / Training
Aceclofenac / CCR5 / -1 / Clc2cccc(Cl)c2Nc1ccccc1CC(=O)OCC(=O)O / Training
Acetaminophen / CCR5 / -1 / Oc1ccc(NC(C)=O)cc1 / Training
Acetazolamide / CCR5 / -1 / O=S(N)(=O)c1nnc(NC(C)=O)s1 / Prediction
Acetophenazine / CCR5 / -1 / CC(=O)c2cc3N(CCCN1CCN(CCO)CC1)c4ccccc4Sc3cc2 / Training
Alprazolam / CCR5 / -1 / Clc1cc2C(=NCc3nnc(C)n3c2cc1)c4ccccc4 / Training
Amantadine / CCR5 / -1 / NC13CC2CC(CC(C1)C2)C3 / Training
Ambenonium / CCR5 / -1 / Clc2ccccc2C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC / Prediction
Amineptine / CCR5 / -1 / O=C(O)CCCCCCNC2c3ccccc3CCc1ccccc12 / Training
Amiodarone / CCR5 / -1 / CCN(CC)CCOc1c(I)cc(cc1I)C(=O)c2c3ccccc3oc2CCCC / Training
Amitriptyline / CCR5 / -1 / CN(C)CC\C=C1\c3ccccc3CCc2ccccc12 / Training
Amlodipine / CCR5 / -1 / O=C(OC)C1=C(C)NC(COCCN)=C(C1c2ccccc2Cl)C(=O)OCC / Prediction
Amoxapine / CCR5 / -1 / Clc1ccc2Oc4ccccc4N=C(c2c1)N3CCNCC3 / Training
Aprobarbital / CCR5 / -1 / O=C1NC(=O)NC(=O)C1(CC=C)C(C)C / Training
Artane / CCR5 / -1 / OC(CCN1CCCCC1)(c2ccccc2)C3CCCCC3 / Training
Aspirin / CCR5 / -1 / O=C(C)Oc1ccccc1C(=O)O / Prediction
Atenolol / CCR5 / -1 / CC(C)NCC(O)COc1ccc(cc1)CC(N)=O / Training
Atropine / CCR5 / -1 / CN3C1CCC3C[C@@H](C1)OC(=O)C(CO)c2ccccc2 / Training
Baclofen / CCR5 / -1 / Clc1ccc(cc1)C(CN)CC(=O)O / Training
Beclomethasone / CCR5 / -1 / OCC(=O)[C@@]4(O)[C@@H](C)CC3C2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(Cl)[C@@H](O)C[C@@]34C / Prediction
Benzonatate / CCR5 / -1 / O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1ccc(NCCCC)cc1 / Training
Biperiden / CCR5 / -1 / OC(CCN1CCCCC1)(c2ccccc2)C4CC3C=CC4C3 / Training
Bromocriptine / CCR5 / -1 / Brc3nc2cccc1C4=C[C@H](CN(C)C4Cc3c12)C(=O)N[C@@]7(O[C@]6(O)N([C@@H](CC(C)C)C(=O)N5CCCC56)C7=O)C(C)C / Training
Buclizine / CCR5 / -1 / CC(C)(C)c1ccc(cc1)CN2CCN(CC2)C(c3ccc(Cl)cc3)c4ccccc4 / Prediction
Budesonide / CCR5 / -1 / OCC(=O)[C@@]53OC(O[C@@H]5CC2C1CCC4=CC(=O)C=C[C@]4(C)C1[C@@H](O)C[C@@]23C)CCC / Training
Buprenorphine / CCR5 / -1 / CC(C)(C)C(C)(O)[C@H]1C[C@]75CC[C@]1(OC)[C@@H]2Oc4c(O)ccc3C[C@H]7[N@](CC[C@]25c34)CC6CC6 / Training
Caffeine / CCR5 / -1 / O=C2c1n(C)cnc1N(C)C(=O)N2C / Training
Cantil / CCR5 / -1 / O=C(OC1CCC[N+](C)(C)C1)C(O)(c2ccccc2)c3ccccc3 / Prediction
Captopril / CCR5 / -1 / OC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS / Training
Carbachol / CCR5 / -1 / C[N+](C)(C)CCOC(=O)N / Training
Carbamazepine / CCR5 / -1 / NC(=O)N2c3ccccc3C=Cc1ccccc12 / Training
Carbidopa / CCR5 / -1 / Oc1ccc(C[C@](C)(NN)C(=O)O)cc1O / Prediction
Carisoprodol / CCR5 / -1 / O=C(NC(C)C)OCC(C)(COC(=O)N)CCC / Training
Carvedilol / CCR5 / -1 / COc4ccccc4OCCNCC(O)COc2cccc3nc1ccccc1c23 / Training
Cefoperazone / CCR5 / -1 / O=C1C(=O)N(CC)CCN1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]5C(=O)N4C5SCC(CSc3nnnn3C)=C4C(=O)O / Training
Chloral hydrate / CCR5 / -1 / ClC(Cl)(Cl)C(O)O / Prediction
Chlordiazepoxide / CCR5 / -1 / Clc1ccc2N=C(C[N+]([O-])=C(c2c1)c3ccccc3)NC / Training
Chlorpromazine / CCR5 / -1 / CN(C)CCCN1c3ccccc3Sc2ccc(Cl)cc12 / Training
Chlorpropamide / CCR5 / -1 / O=S(=O)(NC(=O)NCCC)c1ccc(Cl)cc1 / Training
Chlorthalidone / CCR5 / -1 / NS(=O)(=O)c1cc(ccc1Cl)C3(O)NC(=O)c2ccccc23 / Prediction
Citalopram / CCR5 / -1 / CN(C)CCCC2(OCc1cc(ccc12)C#N)c3ccc(F)cc3 / Training
Clidinium / CCR5 / -1 / OC(c1ccccc1)(c2ccccc2)C(=O)OC4C[N+]3(C)CCC4CC3 / Training
Clobazam / CCR5 / -1 / Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c3ccccc3 / Training
Clofazimine / CCR5 / -1 / Clc1ccc(cc1)NC3=CC4=Nc2ccccc2N(C4=C\C3=N\C(C)C)c5ccc(Cl)cc5 / Prediction
Clomipramine / CCR5 / -1 / CN(C)CCCN2c3ccccc3CCc1ccc(Cl)cc12 / Training
Clonidine / CCR5 / -1 / Clc2cccc(Cl)c2\N=C1/NCCN1 / Training
Codeine / CCR5 / -1 / COc1ccc2C[C@H]5[N@@](C)CC[C@@]43C5C=C[C@H](O)[C@@H]4Oc1c23 / Training
Colchicine / CCR5 / -1 / CC(=O)N[C@H]2CCc3cc(OC)c(OC)c(OC)c3C1=CC=C(OC)C(=O)C=C12 / Prediction
Cromolyn / CCR5 / -1 / O=C(O)C=4Oc3cccc(OCC(O)COc1cccc2OC(=CC(=O)c12)C(=O)O)c3C(=O)C=4 / Training
Cyclizine / CCR5 / -1 / CN1CCN(CC1)C(c2ccccc2)c3ccccc3 / Training
Cyclosporin / CCR5 / -1 / CC(C\C=C\C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)C(C)C / Training
Desipramine / CCR5 / -1 / CNCCCN2c3ccccc3CCc1ccccc12 / Prediction
Dexchlorpheniramine / CCR5 / -1 / Clc1ccc(cc1)C(CCN(C)C)c2ccccn2 / Training
Dextropropoxyphene / CCR5 / -1 / CN(C)CC(C)C(OC(=O)CC)(Cc1ccccc1)c2ccccc2 / Training
Diazepam / CCR5 / -1 / Clc1ccc2c(c1)C(=NCC(=O)N2C)c3ccccc3 / Training
Diflucortolone / CCR5 / -1 / OCC(=O)[C@H]4[C@H](C)CC3C2C[C@H](F)C1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@@]34C / Prediction
Dimercaprol / CCR5 / -1 / OCC(S)CS / Training
Diphenhydramine / CCR5 / -1 / CN(C)CCOC(c1ccccc1)c2ccccc2 / Training
Diphenidol / CCR5 / -1 / OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3 / Training
Dobutamine / CCR5 / -1 / Oc2ccc(CCNC(C)CCc1ccc(O)cc1)cc2O / Prediction
Dofetilide / CCR5 / -1 / CS(=O)(=O)Nc1ccc(cc1)CCN(C)CCOc2ccc(cc2)NS(C)(=O)=O / Training