| smiles,CMPD_CHEMBLID,exp | |
| Nc1nccc(\C=C\c2ccc(Cl)cc2)n1,CHEMBL1373037,3.5 | |
| CC(=O)Nc1ccc2ccn(c3cc(NCCCN4CCCC4)n5ncc(C#N)c5n3)c2c1,CHEMBL2062576,1.87 | |
| OC(CN1CCOCC1)c2ccccc2,CHEMBL1897032,1.0 | |
| CCN1CCN(Cc2ccc(cc2)c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)CC1,CHEMBL587723,3.97 | |
| CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccncc3)C(=O)C(F)(F)F,CHEMBL278222,2.16 | |
| O=C1NC(=NC(=C1C#N)c2ccccc2)SCc3ccccc3,CHEMBL1082811,1.56 | |
| C1CNCC(C1)c2nc3ccccc3s2,CHEMBL1454839,1.0 | |
| CC(C)(O)c1ccc(Nc2nc3ccc(cc3[nH]2)C#N)cc1,CHEMBL2071614,2.73 | |
| OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C6CCCC6,CHEMBL2177606,1.72 | |
| COc1cc(Oc2ccnc3ccc(F)cc23)ccc1CC(=O)Nc4noc(C)c4C,CHEMBL2023481,4.06 | |
| CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,CHEMBL415247,2.39 | |
| ON(C=O)C1(CS(=O)(=O)N2CCN(CC2)c3ccc(F)cc3)CCOCC1,CHEMBL1784357,0.85 | |
| COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN4CCOCC4,CHEMBL479446,2.68 | |
| OC(=O)c1ccc(OCC(=O)COc2ccc(SCCCCCc3ccccc3)cc2)cc1,CHEMBL29838,3.63 | |
| Oc1nc2cc(Cl)c(Cl)c(c2nc1O)[N+](=O)[O-],CHEMBL289832,0.21 | |
| CCN(C1CCCCC1)C(=O)c2cnn(c2NS(=O)(=O)c3ccc(cc3)c4ocnc4)c5ccccc5,CHEMBL1916271,1.46 | |
| NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl,CHEMBL35,-0.9 | |
| C[C@@H]1CN(CC2(CC2)C(=O)N)CCN1S(=O)(=O)c3ccc(cc3)C(C)(O)C(F)(F)F,CHEMBL465955,1.03 | |
| C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(c4)c(C)nn5C,CHEMBL2171999,2.8 | |
| CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2,CHEMBL572878,3.47 | |
| Oc1ccc(O)c2C(=O)C=CC(=O)c12,CHEMBL274056,1.91 | |
| Nc1ncnc2oc(c3cocc3)c(c4occc4)c12,CHEMBL1511829,3.1 | |
| CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4,CHEMBL135400,1.1 | |
| CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F,CHEMBL1230122,2.76 | |
| CS(=O)(=O)C1(CCOCC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5,CHEMBL2325705,2.4 | |
| CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ncccc34)c2C(=O)N5CC[C@@H](O)C5,CHEMBL205092,1.71 | |
| CC[C@H]1[C@@H](Cc2cncn2C)COC1=O,CHEMBL550,-0.37 | |
| C[C@H](NC(=O)c1c(C)nn(C2CCSCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,CHEMBL1934418,1.29 | |
| NC(=O)N(c1ccc(C(=O)N)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F,CHEMBL1090090,1.6 | |
| CN1C=C(C(=O)c2c(O)cc(O)cc12)c3ccc(O)cc3,CHEMBL513192,2.2 | |
| NC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccs4,CHEMBL2012856,3.26 | |
| Nc1nc2nc(cc(n2n1)C(F)(F)F)c3cccs3,CHEMBL1327979,2.01 | |
| CC(C)(NC(=O)c1sccc1Oc2ccc(F)cc2[N+](=O)[O-])C#C,CHEMBL1730736,3.0 | |
| Cc1cc(NC(=O)c2ccccc2)n[nH]1,CHEMBL115125,1.75 | |
| CCN(C1CCN(CCC(N2CCC(CC2)C(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,CHEMBL1951902,0.9 | |
| Nc1nccc(n1)n2ccc3ccccc23,CHEMBL2348176,2.71 | |
| Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N,CHEMBL539163,3.4 | |
| FC(F)(F)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)N3CCN(CC3)c4ccncc4Cl,CHEMBL69023,3.54 | |
| CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C,CHEMBL1017,2.21 | |
| CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3cccs3)c4ccccc4,CHEMBL1682949,3.56 | |
| CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4c(Br)cccc24,CHEMBL366947,2.48 | |
| COc1cc(N2CCCN(C)CC2)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,CHEMBL224195,2.1 | |
| COc1ccc2c(C)cc(N[C@H]3CC[C@@H](C3)NCc4cn(C)c5ccccc45)nc2c1,CHEMBL251290,2.53 | |
| CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3,CHEMBL826,-0.83 | |
| CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)cc(O)c4c3C2=O,CHEMBL437765,1.19 | |
| CN1C(C(=O)Nc2ncc(C)s2)C(=O)c3ccccc3S1(=O)=O,CHEMBL1698351,0.3 | |
| NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1,CHEMBL1224138,1.1 | |
| COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCCC6,CHEMBL188167,3.35 | |
| Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1,CHEMBL29609,3.63 | |
| Cc1sc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,CHEMBL236859,2.55 | |
| CC(C)N(C(C)C)C(=O)C(C(CNC(=O)NCc1ccccc1F)c2ccccc2)c3cccnc3,CHEMBL217620,4.2 | |
| COc1ncc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,CHEMBL1916544,-0.14 | |
| O=C1C=CN=C2C=C(C=CN12)C#Cc3ccccc3,CHEMBL1682793,2.9 | |
| Clc1ccc(cc1Cl)C2=CSC3=NCCN23,CHEMBL1625198,1.54 | |
| CC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1,CHEMBL1623850,1.6 | |
| CN1C(=O)c2c(onc2c3ccncc3)C=C1c4ccccc4,CHEMBL592956,3.17 | |
| Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12,CHEMBL655,3.4 | |
| CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Oc3cccnc3C)c2C,CHEMBL1766081,3.8 | |
| O[C@@H]1CNC[C@H]1N2C=Cc3c(NC(=O)Cc4ccc(F)c(c4)C(F)(F)F)cccc3C2=O,CHEMBL552513,1.33 | |
| COc1cc(F)ccc1c2cncc(CNC(=O)C3CC3)c2,CHEMBL1779019,2.9 | |
| COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4,CHEMBL1229592,3.9 | |
| CC(=O)N1CCN(CC1)c2ccc(OCC3COC(Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2,CHEMBL157101,3.7 | |
| CC(C)c1nnc2ccc(cn12)c3ocnc3c4cc(F)ccc4F,CHEMBL379866,2.44 | |
| Nc1nc2ccccc2n1C(=O)c3ccccc3,CHEMBL1599290,1.56 | |
| O=C1CCOc2nc(COc3ccccc3)ccc12,CHEMBL1682827,2.3 | |
| Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cocc4)C3=O,CHEMBL388335,0.6 | |
| C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2cccc(CN3CCOCC3)c2)c4ccccc4)C(C)(C)C,CHEMBL1916285,0.29 | |
| CCCCCC1=CC(=O)NC(=N1)N,CHEMBL235619,1.62 | |
| CC1=CN(Cc2ccccc2)C(=O)NC1=O,CHEMBL365123,1.19 | |
| Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5,CHEMBL66089,3.2 | |
| COc1cc(F)ccc1c2cncc(CNC[C@@H]3CCCO3)n2,CHEMBL1778992,2.0 | |
| OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3,CHEMBL1490,2.68 | |
| CC#Cc1cncc(c1)c2cccc(c2)C3(N=C(C)C(=N3)N)C4CC4,CHEMBL2180037,3.3 | |
| CC1=CC(=O)Oc2c3CCCNc3c(C)cc12,CHEMBL1442864,2.9 | |
| NC1(Cc2ccc(Cl)cc2)CCN(CC1)c3ncnc4[nH]ccc34,CHEMBL263664,2.72 | |
| CCCSc1nc(N[C@@H]2CC[C@H](CC2)C(=O)O)ccc1C(=O)NC3CCCCC3,CHEMBL2153183,2.02 | |
| CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12,CHEMBL622,0.49 | |
| CN(CC[C@@H](Oc1ccc(cc1)c2ccccc2)c3ccc(F)cc3)CC(=O)O,CHEMBL180966,2.86 | |
| CNc1c(Br)cnc2[nH]c(nc12)c3cnn(c3)C4CCN(C)CC4,CHEMBL2011920,2.5 | |
| O=C1C(=O)c2cccnc2c3ccccc13,CHEMBL50627,1.88 | |
| CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccn3,CHEMBL1916266,0.27 | |
| CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O,CHEMBL779,2.6 | |
| Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nc(Nc3ccc(Cl)cc3)n[nH]2,CHEMBL1977402,2.09 | |
| CC1=CC2=NNC(=O)N2c3ccccc13,CHEMBL487274,2.35 | |
| CC(C)CNc1nc(nc(NC2CCS(=O)(=O)C2)c1N)C#N,CHEMBL474829,2.3 | |
| Clc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4occc4,CHEMBL1431112,3.0 | |
| CNC1=Nc2ncccc2C(=NC1c3cccs3)c4cccs4,CHEMBL503732,2.63 | |
| COc1ccc(CN2CCc3c(C2)[nH]c4ccccc34)cc1OC,CHEMBL96076,3.1 | |
| O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCc5ccccc5C4,CHEMBL1465276,3.7 | |
| Nc1c2CCCCc2nc3ccccc13,CHEMBL95,0.38 | |
| CCCNC(=O)c1nnc2c(cccc2c1N)c3cncc(c3)C(=O)N4CCC4,CHEMBL1631467,2.79 | |
| CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)cn2,CHEMBL2086654,3.2 | |
| CNC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C4CCC4)nc1,CHEMBL517140,1.45 | |
| CC(C)(C(=O)c1cccnc1)c2cccnc2,CHEMBL934,1.45 | |
| CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cn1,CHEMBL1835913,2.63 | |
| COc1cc(OC)c(cc1NC(=O)CCc2nn[nH]n2)S(=O)(=O)N3C(C)CCc4ccccc34,CHEMBL2207607,-0.34 | |
| CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1,CHEMBL2030964,0.78 | |
| COc1ccc2nc(NC(=O)CCc3ccc(OC)c(OC)c3)sc2c1,CHEMBL1322390,3.57 | |
| Cc1cc(OCCCS(=O)(=O)C)cc(C)c1c2cccc(COc3ccc4[C@H](CC(=O)O)COc4c3)c2,CHEMBL1829174,2.3 | |
| NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,CHEMBL1055,0.97 | |
| COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCC5CCN(C)CC5,CHEMBL170984,1.83 | |
| CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCCc3ccccc3)C2,CHEMBL1950728,2.6 | |
| CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CN2c3ncc(OCc4ccc(cc4)S(=O)(=O)C)cn3,CHEMBL2086667,3.4 | |
| OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,CHEMBL54,2.67 | |
| CC1(COc2ccc3c(c2)ncn3c4ccc5cccc(N6CCC(N)CC6)c5n4)COC1,CHEMBL2105728,1.99 | |
| Clc1ccccc1CNC(=O)c2ccccc2Oc3ccccc3,CHEMBL187845,3.58 | |
| OC(=O)C(N1CCC(CC1)N2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)c4ccccc4,CHEMBL2158815,2.23 | |
| COC[C@H](N1CCN(C[C@@H]1C)C2(C)CCN(CC2)C(=O)c3c(C)ncnc3C)c4ccc(cc4)C(F)(F)F,CHEMBL82301,2.7 | |
| CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)c3ccccn3)c(Cl)c1,CHEMBL473417,2.84 | |
| O=S(=O)(c1ccccc1)C2(CC2)c3cc(nc(n3)c4cccc5[nH]ccc45)N6CCOCC6,CHEMBL2325711,3.4 | |
| OB1N(C(=Nc2ccccc12)S)c3cccnc3,CHEMBL435859,-0.62 | |
| CN1CCC[C@H]1CCN2CCCc3cc(NC(=N)c4cccs4)ccc23,CHEMBL1956112,0.37 | |
| Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)c4ccc(cc4)C5=NOC(=O)N5)cc1Cl,CHEMBL2171025,2.24 | |
| C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F,CHEMBL638,1.7 | |
| C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]45CCC(=O)O5,CHEMBL1463345,3.2 | |
| CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccccn4,CHEMBL1946016,3.28 | |
| COc1ccc2nc(C)cc(OCC(=O)Nc3ccccc3OC)c2c1,CHEMBL2097971,3.9 | |
| CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1,CHEMBL85,2.05 | |
| Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(Cc4ccccc4)C3)CC2)cc1Cl,CHEMBL2036753,4.26 | |
| COc1ccc(CCN2CNC(=NC2)SCc3ccc(Cl)cc3)cc1OC,CHEMBL1213376,2.41 | |
| Nc1n[nH]c(N)c1Cc2ccc3OCOc3c2,CHEMBL287961,0.47 | |
| COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,CHEMBL19224,2.81 | |
| [O-][S+](CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3)c4ccccc4,CHEMBL832,-0.51 | |
| O.O.O.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C,CHEMBL3545252,3.4 | |
| OC(=O)[C@H](Cc1ccc(OCCc2ccc3OCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4Cl,CHEMBL2031169,-0.18 | |
| CCOC(=O)c1ccc(OCC2CCN(C2)c3ccc(C)nn3)cc1,CHEMBL1835909,3.44 | |
| CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4,CHEMBL1173655,3.7 | |
| O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3C2,CHEMBL2164674,1.91 | |
| Cc1nc(nc(N2CCCC2)c1Cl)c3ccccn3,CHEMBL474102,3.2 | |
| Cc1ccc(c(C)c1)c2nnc(O)c3ccccc23,CHEMBL1702519,3.41 | |
| CCNC1=Nc2ccccc2C(=NC1c3cccs3)c4ccccc4,CHEMBL480370,3.98 | |
| Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1,CHEMBL1221659,1.62 | |
| O=C1NC=Cc2nc(c3ccc(CN4CCC(CC4)c5n[nH]c(n5)c6ccccn6)cc3)c(cc12)c7ccccc7,CHEMBL507130,3.9 | |
| COc1cc(cc(OC)c1OC)C(=O)Nc2ccc(Cl)c(c2)c3nc4ccccc4[nH]3,CHEMBL568011,3.83 | |
| FC(F)(F)c1cccc(C(=O)N[C@H]([C@@H]2CCCCN2)c3ccccc3)c1Cl,CHEMBL1739063,2.61 | |
| O[C@@H](CNCCCOCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,CHEMBL1807821,1.09 | |
| COc1ccc(\C=C/2\CCc3ccccc3C2=O)cc1CN4CCOCC4,CHEMBL1557849,3.8 | |
| CC(NC(=O)c1cc(O)nc2ccccc12)c3ccccc3,CHEMBL1431736,2.2 | |
| Cc1cccc(n1)C#Cc2ccccc2,CHEMBL66654,3.6 | |
| OC1CCN(CC1)C(=O)[C@H](Cc2ccccc2)NC(=O)c3cc4cc(Cl)ccc4[nH]3,CHEMBL317410,3.6 | |
| CCOC(=O)c1ccc(OCCC2CN(C2)c3ccc(C)nn3)cc1,CHEMBL1835903,3.22 | |
| COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4cccnc4)cc1,CHEMBL2335870,3.11 | |
| NC1(CCC1)c2ccc(cc2)c3nn4ccccc4c3c5ccccc5,CHEMBL2035020,3.2 | |
| CCOc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCC(O)CC4,CHEMBL481717,2.74 | |
| NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)\C(=N\O)\N)cc1,CHEMBL560493,-0.85 | |
| COc1ccc(Cl)cc1NC(=O)Nc2cnccn2,CHEMBL1306071,3.63 | |
| C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C(=O)Nc13,CHEMBL403877,2.48 | |
| O=C1C2=Nc3ccccc3CN2c4ccccc14,CHEMBL2347762,2.71 | |
| Cn1cnc2cc(cnc12)C#Cc3ccccc3,CHEMBL1682807,3.5 | |
| Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C,CHEMBL103667,4.49 | |
| COC(=O)[C@@H]1C2CCC(C[C@@H]1c3ccc(I)cc3)N2CCCF,CHEMBL2110569,2.3 | |
| O=S(=O)(Nc1cccnc1)c2ccccc2,CHEMBL1438072,0.84 | |
| O=S(=O)(NCC(N1CCCCCC1)c2ccccc2)c3cccnc3,CHEMBL1209509,2.1 | |
| CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1,CHEMBL1075,3.1 | |
| COC(CN1C(=O)NC2=C(C=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C2=O)c3ccccc3)C1=O)OC,CHEMBL13902,1.56 | |
| CCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Nc34)N5CCOCC5)c6sc7ccccc7c26)CC1,CHEMBL1630140,2.6 | |
| CC1=C(C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O)C4=C(C)C(=O)c5c(CCc6ccc(C)cc6)c(O)c(O)cc5C4=O,CHEMBL1269076,3.36 | |
| O=C(CN1CCOCC1)Nc2c(cnn2c3ccccc3)C#N,CHEMBL1736763,0.5 | |
| CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c3ccccc3,CHEMBL486232,3.4 | |
| CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C4CC4)n3C(C)C)cc1,CHEMBL507142,2.77 | |
| Clc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4ccccc4,CHEMBL1600099,3.31 | |
| O=C1N([Se]c2ccccc12)c3ccccc3,CHEMBL51085,3.31 | |
| CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C,CHEMBL1088751,2.8 | |
| Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1,CHEMBL249697,0.88 | |
| CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3,CHEMBL477772,3.3 | |
| O=S(=O)(C1CCNCC1)C2(CC2)c3cc(nc(n3)c4cccc5[nH]ccc45)N6CCOCC6,CHEMBL2325710,1.1 | |
| NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F,CHEMBL253969,2.5 | |
| NC(=N)N1CCc2ccccc2C1,CHEMBL169901,-1.01 | |
| CC(=O)Nc1ccc(CNc2[nH]nc3ccnc(Oc4ccccc4)c23)cc1,CHEMBL191553,3.03 | |
| NC(=O)c1cccc(S[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,CHEMBL1223954,2.22 | |
| NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc4ccccc4)c1,CHEMBL1257698,2.0 | |
| Fc1cc(Oc2ccc(cc2c3ccnnc3)C(F)(F)F)c(Cl)cc1S(=O)(=O)Nc4nncs4,CHEMBL2324776,1.15 | |
| Nc1ncnc2[nH]ccc12,CHEMBL356894,1.78 | |
| Cc1cc(Oc2ccnc(Nc3ccc(cc3)N4CCOCC4)c2)c(nc1C)c5ccccn5,CHEMBL575311,2.59 | |
| Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1,CHEMBL808,2.54 | |
| CCOC(=O)c1ccc(COCC2CCN(CC2)c3ccc(C)nn3)cc1,CHEMBL1835904,2.68 | |
| NC1(CCC1)c2ccc(cc2)c3ncc4cccn4c3c5ccccc5,CHEMBL2035024,2.5 | |
| CC(C)N1CCN(CC1)C(=O)NCc2ccc(Cl)c(Cl)c2,CHEMBL374023,2.75 | |
| OC(=O)c1ccccc1c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,CHEMBL564737,-0.34 | |
| N[C@H]1CCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O,CHEMBL2048863,1.89 | |
| Cn1cnc(c2ccccc2)c1\C=C\c3ccnc(N)n3,CHEMBL526925,2.61 | |
| CCOC(=O)c1ccc(CCN2CCN(CC2)c3ccc(C)nn3)cc1,CHEMBL1835908,2.58 | |
| FC(F)(F)c1nnc2ccc(nn12)n3ccnc3,CHEMBL1480954,0.91 | |
| CCC1(C)CC(=O)NC1=O,CHEMBL696,0.23 | |
| COc1ccc(OC)c(c1)c2cccc3c(N)c(nnc23)C(=O)NC4(C)CCC4,CHEMBL1783264,4.48 | |
| O=C1N2CCOC2=Nc3ccccc13,CHEMBL1417095,0.6 | |
| CCCC1=CC(=O)NC(=S)N1,CHEMBL1518,0.7 | |
| CC(C)C[C@H](CO)Nc1nc(SCc2ccncc2)nc3nc(N)sc13,CHEMBL2349309,2.9 | |
| CCCCCSc1nc(O)c2sc(N)nc2n1,CHEMBL201799,2.86 | |
| CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc(cc4)C(=O)N5CCOCC5,CHEMBL1223246,2.77 | |
| CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3Cc4ccccc4C3,CHEMBL2334381,3.3 | |
| Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1NC(=O)c3cccnc3,CHEMBL507803,3.11 | |
| N[C@@H]1CCCN(C1)c2c(\C=C\3/SC(=O)NC3=O)cccc2c4ccncc4,CHEMBL2048873,1.56 | |
| C(N1CCN(CC1)c2nc3ccccc3s2)c4nnnn4Cc5cccs5,CHEMBL1425658,3.65 | |
| Clc1cnc(OC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,CHEMBL562690,1.56 | |
| Oc1ccc(cc1)c2nc3ccccc3nc2c4ccc(O)cc4,CHEMBL1782927,2.7 | |
| CC1(COc2cc(ccc2NC(=O)CN3CCOCC3)c4cccc5C(=O)C=C(Oc45)N6CCOCC6)COC1,CHEMBL1669155,2.2 | |
| Cc1nocc1C(=O)Nc2ccc(c(N)n2)c3ccccc3OC(F)(F)F,CHEMBL2324355,3.7 | |
| Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)c4ccccc4,CHEMBL1917438,2.61 | |
| CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,CHEMBL40,0.05 | |
| C(Cc1ccccc1)NCc2ccccc2,CHEMBL1618762,1.65 | |
| C1NCC(CC=C1)c2ccc3ccccc3c2,CHEMBL2322001,1.64 | |
| COc1ccc2nc(C)cc(c2c1)n3cc(CN4CCN(CC4)C(=O)C)nn3,CHEMBL1241982,1.3 | |
| Nc1ccccc1NC(=O)c2ccc(CNc3nccc(n3)c4cccnc4)cc2,CHEMBL272980,2.28 | |
| O=C(Nc1ccccn1)c2ccc3[nH]c(nc3c2)c4ccc(NC(=O)C56CC7CC(CC(C7)C5)C6)cc4,CHEMBL222659,4.24 | |
| ON(C=O)C1(CS(=O)(=O)N2CCN(CC2)c3ccc(F)cc3)CCC1,CHEMBL1784355,1.34 | |
| CC1=NC(=C(NC1=O)c2ccc(CN3CCC(CC3)N4C(=O)Nc5ccccc45)cc2)c6ccccc6,CHEMBL572629,3.9 | |
| CCCc1c(O)c(ccc1OCCCSc2ccc(CC(=O)O)cc2Cl)C(=O)CC,CHEMBL25710,3.57 | |
| C(=C\c1c(nc2sccn12)c3ccccc3)/c4ccncn4,CHEMBL505610,3.4 | |
| CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1,CHEMBL2165615,2.1 | |
| NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3ncnc(N)c13,CHEMBL101892,-0.87 | |
| O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NC5CCS(=O)(=O)C5)cc3,CHEMBL1940316,1.64 | |
| C(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3,CHEMBL48966,3.3 | |
| CC(=O)Nc1cnc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,CHEMBL2062565,2.69 | |
| Nc1nnc(CCSCCc2nnc(N)s2)s1,CHEMBL2177758,-0.1 | |
| Nc1ncccc1NCc2cccc(c2)c3cccnc3,CHEMBL220346,3.0 | |
| CCC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4cccnc4,CHEMBL1180237,0.7 | |
| CCC1(CCCCN(C)C1)c2cccc(O)c2,CHEMBL314437,0.8 | |
| COc1cc(ccc1OC[C@H](OP(=O)(O)O)C2CC2)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,CHEMBL2147475,-0.04 | |
| Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCCCC4)s3,CHEMBL256117,2.82 | |
| O=C1C=CN=C2C=CC=CN12,CHEMBL75200,0.2 | |
| C[C@@H]1CN(CCN1c2ncc(OCC3CCN(CC3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,CHEMBL2086668,3.5 | |
| O=C(N1CC(=O)Nc2ccccc12)c3occc3,CHEMBL1566034,1.21 | |
| Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2,CHEMBL1957038,3.8 | |
| Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O,CHEMBL1643200,2.41 | |
| CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3cc(nn3)C#N,CHEMBL175627,0.8 | |
| CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCN(CC5=C(C)OC(=O)O5)CC4,CHEMBL422648,0.47 | |
| CC(C)CN1C(=O)N(C)C(=O)c2c(SC3CCCC3)c(Cc4ccccc4C(F)(F)F)sc12,CHEMBL383696,4.21 | |
| NC(=O)c1cccc(OC2CCN(CC3CC3)CC2)c1,CHEMBL1256487,0.49 | |
| CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3cccnc3)C(=O)C(F)(F)F,CHEMBL324983,2.84 | |
| OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\C(=O)Nc3ccccc3,CHEMBL44793,1.52 | |
| CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC,CHEMBL1200558,-0.46 | |
| COc1cccc(c1)C(=O)NCCCOc2cccc3ccc(N)nc23,CHEMBL184243,2.46 | |
| COc1ccc2CCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,CHEMBL1916537,0.66 | |
| Cc1cc(Nc2ccnc(NCc3onc(c3)C4CC4)n2)n[nH]1,CHEMBL2088108,2.5 | |
| CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CC[C@H]3CCN(CCc4ccccc4)C[C@@H]23,CHEMBL1950720,2.47 | |
| CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CC(C4)NC(=O)C)ncc2F,CHEMBL476577,2.76 | |
| CN1CCN(CC1)c2ccc(Nc3ncc(F)c(N[C@@H]4[C@@H]5C[C@@H](C=C5)[C@@H]4C(=O)N)n3)cc2C,CHEMBL1614709,2.9 | |
| C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c3ncc(F)cn3,CHEMBL1683446,3.27 | |
| C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Nc13,CHEMBL257027,2.75 | |
| Clc1ccc(cc1)C2(CCC2)C(=O)Nc3oc(nn3)C(=O)Nc4ccc(cc4)N5CCOCC5,CHEMBL2036738,3.2 | |
| CN(C)CC\C=C\1/c2ccccc2Sc3ccc(Cl)cc13,CHEMBL90125,3.42 | |
| Cn1c(SCc2c(Cl)cccc2Cl)nnc1c3ccc4nonc4c3,CHEMBL1606366,3.35 | |
| CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccccn3)C(=O)C(F)(F)F,CHEMBL113905,1.91 | |
| Fc1ccc(cc1F)N2C=CN=C(SCC(=O)NC3CCCC3)C2=O,CHEMBL1402150,2.0 | |
| Cn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1,CHEMBL2326472,1.06 | |
| O=C(NCc1ccccn1)c2ccc(Oc3ccccc3)cc2,CHEMBL199237,2.7 | |
| C[C@@H](N(CC1CCS(=O)(=O)CC1)C(=O)Cc2ccc(c(F)c2)C(F)(F)F)C3=Nc4ncccc4C(=O)N3c5ccc(Cl)cc5,CHEMBL1939560,2.9 | |
| CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O,CHEMBL1644,-0.86 | |
| Cc1c(Sc2ccc(Cl)cc2)c3cc(Cl)ccc3n1Cc4nnn[nH]4,CHEMBL1917422,3.25 | |
| C[C@H](Oc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,CHEMBL1650726,1.82 | |
| C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC(C4CC4)C(F)(F)F)nc23,CHEMBL1933593,1.83 | |
| CN1CCc2c(NC(=O)Cc3ccccc3)c4ccccc4nc12,CHEMBL287200,2.8 | |
| CN(C)c1ccnc2sc3C(=O)N(C=Nc3c12)c4ccccc4,CHEMBL224615,2.34 | |
| COc1cc(ccc1OCCN2CCCC2)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,CHEMBL214957,2.74 | |
| O=C1NCCc2[nH]c(cc12)c3ccncc3,CHEMBL225519,1.49 | |
| COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN4CCN(C)CC4,CHEMBL300791,3.3 | |
| O=C1C=C(N=C2N(Cc3cccc4ccccc34)C=CN12)N5CCOCC5,CHEMBL1957841,3.3 | |
| CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c2ccc(cc2)c3oc4ccccc4n3,CHEMBL1834184,3.4 | |
| Cc1cc(on1)c2ccc(cc2F)N3C[C@H](Cn4ccnn4)OC3=O,CHEMBL233227,1.99 | |
| O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4cccc(c4)C#N,CHEMBL190270,3.82 | |
| Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1N4C(=O)CCC4=O,CHEMBL196444,1.0 | |
| O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5cnccc5s4,CHEMBL2070951,1.66 | |
| N(c1ccccc1)c2[nH]nnc2c3ccccc3,CHEMBL1345333,3.37 | |
| COc1cc2ncnc(Nc3ccncc3)c2cc1OC,CHEMBL2333993,2.22 | |
| CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)S(=O)(=O)NC(C)(C)C)n3)cc2,CHEMBL1995703,2.84 | |
| CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4C[C@H](O)CO4,CHEMBL218573,3.15 | |
| Oc1cc(OCc2ccccc2)ccn1,CHEMBL1475400,1.69 | |
| CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5,CHEMBL1369407,3.17 | |
| Cc1ccc(cc1c2ccc(nc2)C(=O)NCC3CC3)C(=O)NC4CC4,CHEMBL1782167,3.36 | |
| CCC1(CCC(=O)NC1=O)c2ccc(N)cc2,CHEMBL488,0.6 | |
| CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34,CHEMBL2169919,2.4 | |
| C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC4CCC(F)(F)CC4)nc23,CHEMBL1933596,1.72 | |
| Nc1[nH]ncc1S(=O)(=O)c2ccccc2,CHEMBL1571558,1.1 | |
| O=C(Nc1ccc(nc1)n2ccnc2)c3ccc(cc3)C#N,CHEMBL2017259,2.2 | |
| C[C@H](NC(=O)c1c(C)nn(C2CCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,CHEMBL1934413,1.57 | |
| Fc1ccc(CN2CCN(CC2)[C@H](c3ccc(cc3)C(=O)N4CCC4)c5cccc(NC(=O)C6CC6)c5)cc1,CHEMBL1939739,3.58 | |
| C1CCN(CC1)c2ncnc3[nH]cnc23,CHEMBL264666,1.84 | |
| COc1cc(ccc1Cc2cn(C)c3ccc(cc23)C(=O)NCCc4ccccc4)C(=O)NS(=O)(=O)c5ccccc5C,CHEMBL130873,2.51 | |
| CN1C(=O)CC(C)(CCc2cccc(c2)c3ccccc3)N=C1N,CHEMBL239640,2.03 | |
| CNC1=Nc2ncccc2C(=NC1c3ccns3)c4occc4,CHEMBL515605,1.44 | |
| Cc1onc(NC(=O)CSc2nc(C)cc(C)n2)c1,CHEMBL1490317,1.52 | |
| Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13,CHEMBL558752,3.45 | |
| CC[C@H](Nc1ncnc2[nH]cnc12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5,CHEMBL2216870,2.72 | |
| CN1CCC[C@H]1c2ccccn2,CHEMBL2068760,0.44 | |
| Nc1nonc1\C(=N\O)\Nc2ccc(F)c(Cl)c2,CHEMBL584991,2.7 | |
| CN(C)c1ncnc2nc[nH]c12,CHEMBL407391,0.95 | |
| CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCC#N,CHEMBL153370,0.08 | |
| O=C(NCCCCc1ccccc1)c2ccccc2,CHEMBL1727809,3.8 | |
| O[C@H](CNS(=O)(=O)c1cccc(c1)C#N)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,CHEMBL2208422,3.42 | |
| COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)CC4CCCC4)cc23)C(=O)O,CHEMBL301928,2.0 | |
| COc1ncc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,CHEMBL1916543,0.2 | |
| O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4,CHEMBL98350,2.9 | |
| C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)nn(C)c5c4,CHEMBL2172000,2.7 | |
| Nc1nc2ccc(cc2s1)c3cccc(O)c3,CHEMBL1645108,3.1 | |
| CCCCN1Cc2c(O)n3nc(cc3nc2C1=O)c4occc4,CHEMBL1455292,0.8 | |
| CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ncoc34)n2)c1,CHEMBL1270773,2.5 | |
| C=CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Nc4ccccc4,CHEMBL183492,3.6 | |
| CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CCCN4CCOCC4)n2,CHEMBL457888,2.43 | |
| O[C@@H](CNCCc1cccc(c1)c2cccc(CNCc3ccccc3)c2)c4ccc(O)c5NC(=O)Sc45,CHEMBL1947156,2.32 | |
| Nc1nnc(Cc2ccc(Cl)cc2)s1,CHEMBL1566172,2.34 | |
| O=C(Nc1nc(cs1)c2ccccc2)c3cccnc3,CHEMBL1489473,3.62 | |
| COc1cc(ccc1C2CC2)N3CCN([C@H](C)C3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,CHEMBL2172003,3.49 | |
| CC1CN(C1)C(=O)c2nnc3c(cccc3c2N)c4ncccn4,CHEMBL1631473,1.21 | |
| CCn1c(C)c(C(=O)O)c(c2cccc(c2)N3CCN(CC3)c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc7ccccc7)c(c5)S(=O)(=O)C(F)(F)F)cc4)c1c8ccc(Cl)cc8,CHEMBL2170837,4.2 | |
| Nc1nc(N)c(nc1Cl)C(=O)Nc2ccccn2,CHEMBL181610,2.67 | |
| OC(=O)c1cccc(c1)c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2,CHEMBL557697,2.84 | |
| COc1cccc(Oc2cncnc2O)c1,CHEMBL8232,0.59 | |
| Cc1onc(c1)[C@H](O)[C@](C)(OCc2ccc(cc2)c3ccccc3)C(=O)NO,CHEMBL2012204,2.88 | |
| Cc1oc(cc1)c2ccc(cc2F)S(=O)(=O)N3CCC[C@H]3C(=O)N4CC[C@@H](N)C4,CHEMBL519301,1.2 | |
| O=C(CC12CC3CC(CC(C3)C1)C2)Nc4ccc5[nH]ncc5c4,CHEMBL492112,4.03 | |
| NC1(CCC1)c2ccc(cc2)C3=NN4C=CC(=O)N=C4C=C3c5ccccc5,CHEMBL2035023,0.2 | |
| Clc1ccc2ncc(c3cccc(NC4CNC4)n3)n2c1,CHEMBL256963,1.19 | |
| COc1cccc(COCC(O)CN2CCC(CC2)C(=O)N)c1,CHEMBL1374798,-0.5 | |
| Nc1nc(Cl)nc(NCc2ccccc2)n1,CHEMBL1964629,2.26 | |
| Nc1cccc2C(=O)N(Cc3cccc(Cl)c3)C(=O)c12,CHEMBL1574146,3.18 | |
| CC#Cc1ccnc(c1)c2cc(ccc2O)C3(N=C(C)C(=N3)N)C4CC4,CHEMBL2180015,3.6 | |
| CCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc1,CHEMBL111660,1.1 | |
| CN1C(=O)C(=Cc2cnc(NC(CCO)CCO)nc12)Oc3ccc(F)cc3F,CHEMBL1090089,1.5 | |
| Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1,CHEMBL65119,3.8 | |
| CC(=O)Nc1ccc2ccn(c3cc(NCCN4CCCC4)n5ncc(C#N)c5n3)c2c1,CHEMBL2062574,2.24 | |
| COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccn3)c2,CHEMBL1779013,3.2 | |
| NC1(CCC1)c2ccc(cc2)c3ncc4nccn4c3c5ccccc5,CHEMBL2035025,1.3 | |
| NC(=O)c1cncc(c1)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3,CHEMBL2178385,0.22 | |
| CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3cccnc3,CHEMBL368473,0.7 | |
| Nc1nc(SCc2ccccc2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O,CHEMBL577458,1.24 | |
| CCC(CC)NC(=O)c1nnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,CHEMBL1916261,0.46 | |
| CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(cc3)C(F)(F)F)cc2)nc(N(C)C)c1CC(=O)O,CHEMBL551813,1.46 | |
| NC(=O)c1cccc(c1)[S+]([O-])[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4,CHEMBL1223955,1.1 | |
| CC1(CCC(=O)N1Cc2cccs2)C(=O)NC3CCCCC3,CHEMBL1575541,2.15 | |
| NC(=O)c1cnc2[nH]c(nc2c1NCCCNC(=O)C3CCC3)c4ccc(OCCN5CCCCC5)cc4,CHEMBL2011942,2.48 | |
| CC(C)Oc1cc(n[nH]1)n2cnc3ccc(N[C@@H](CO)c4ccc(F)cn4)nc23,CHEMBL2151322,2.79 | |
| OCC(=O)N1CCC(CC1)c2[nH]nc(c3ccc(Cl)cc3F)c2c4ccncn4,CHEMBL1614705,1.79 | |
| CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4cccnc4,CHEMBL1682972,2.2 | |
| CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3Cc4cccnc4C3)c(F)c2,CHEMBL441093,2.88 | |
| NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14,CHEMBL447183,0.79 | |
| Cc1ccc(s1)C(NC(=O)c2ccccc2O)C(=O)Nc3c(C)cccc3C,CHEMBL1770298,4.05 | |
| CCc1nc2cc(O)ccc2c(Oc3ccc(\C=C\C(=O)O)cc3)c1c4ccccc4,CHEMBL370492,3.0 | |
| CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)S(=O)(=O)C,CHEMBL1084546,2.63 | |
| Fc1cccc(F)c1CS(=O)(=O)N2CCN(CC2)c3ncccc3C(F)(F)F,CHEMBL2153174,3.9 | |
| OC1=CC(=O)C2=C(O1)c3ccccc3N(Cc4ccccc4)C2=O,CHEMBL1457701,1.97 | |
| CN1CCCC(COc2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2)C1,CHEMBL365614,1.9 | |
| OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24,CHEMBL1230165,1.29 | |
| COc1cc(OC)c(cc1NC(=O)Cc2ccnc(F)c2)S(=O)(=O)N3c4ccccc4Oc5ccccc35,CHEMBL2207226,3.37 | |
| O=C1N=C(NCc2ccccc2)SN1Cc3ccccc3,CHEMBL259081,3.01 | |
| CC(NCC(O)c1ccc(cc1)[N+](=O)[O-])C23CC4CC(CC(C4)C2)C3,CHEMBL1384203,3.53 | |
| Fc1ccc(C2CCN(CC2)C(=S)COCc3ccncc3)c(Cl)c1,CHEMBL1289682,4.23 | |
| C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)[C@@H]2C,CHEMBL254129,2.63 | |
| Oc1ccccc1CCC(=O)Nc2ccccc2,CHEMBL1927707,2.71 | |
| CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)nc1,CHEMBL1835912,3.76 | |
| COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CCN(C)CC4)c23)c1,CHEMBL385240,3.6 | |
| Cn1cnc(c2ccccc2)c1c3cc4c(N)ncnc4s3,CHEMBL1079428,2.94 | |
| OC(=O)c1ccc(cc1)c2nnn(Cc3ccccc3F)n2,CHEMBL1567984,0.3 | |
| C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC45CC6CC(CC(C6)C4)C5)nc23,CHEMBL2147150,3.58 | |
| COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(c4)N(C)C)ccc3Cl)c2cc1OC,CHEMBL187007,4.26 | |
| CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3,CHEMBL443239,2.7 | |
| COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,CHEMBL472,2.23 | |
| COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3cccnc13,CHEMBL39058,2.09 | |
| C1NC(Cc2ccccc12)c3ccccc3,CHEMBL21342,1.9 | |
| CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3cccnc3)CC2)c4ccc(cc4)C(=O)N5CCC5,CHEMBL1939752,3.02 | |
| Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c3ccc(O)cc3,CHEMBL419763,4.13 | |
| Clc1cccc(NNC(=O)c2cccnc2Cl)c1,CHEMBL1462105,1.87 | |
| CSc1ccc(OCc2ccccc2)c(c1)C(=O)Nc3ccc(cn3)C(=O)O,CHEMBL372361,1.6 | |
| CC(=O)Nc1cccc(Nc2ncnc(n2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C,CHEMBL1813048,4.4 | |
| C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(Cl)cc3)c12)c4ccc(cc4)C(=O)O,CHEMBL1645135,1.47 | |
| C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC2C(=O)N(C)c3ccccc3c4ccccc24,CHEMBL421236,3.6 | |
| COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C,CHEMBL612012,0.8 | |
| Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F,CHEMBL2017974,2.7 | |
| CCc1c(C)nc(SCC(=O)Nc2nc(cs2)c3ccc(OC)cc3)nc1O,CHEMBL1299863,3.78 | |
| CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4cccnc4,CHEMBL1829254,0.01 | |
| Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6,CHEMBL1092926,1.86 | |
| COc1ccc(cc1)n2cnc3cc(NS(=O)(=O)c4ccccc4)ccc23,CHEMBL1459983,3.7 | |
| CC1(C)N=C(N)N=C(N)N1c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2,CHEMBL588001,0.79 | |
| CN1CCN(CC1)C(=O)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,CHEMBL1946616,1.98 | |
| Cc1onc(C)c1CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O,CHEMBL1784340,0.9 | |
| C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl,CHEMBL601719,2.33 | |
| Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CCCC4)c5ccccn5,CHEMBL1184126,1.9 | |
| Nc1ccnc(n1)c2cccnc2,CHEMBL168484,0.44 | |
| COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,CHEMBL81642,2.2 | |
| COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4,CHEMBL611,0.9 | |
| COc1ccc(cc1OC)c2cc(NC(=O)Cc3ccc4ccccc4c3)[nH]n2,CHEMBL291666,3.1 | |
| CN1SC(=O)c2cc(ccc12)S(=O)(=O)NC3CC3,CHEMBL1529080,1.3 | |
| Clc1ccc(cc1)S(=O)(=O)Nc2nnc(s2)c3ccccc3,CHEMBL1523918,1.14 | |
| CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3ccc(c3)C#N,CHEMBL147405,1.6 | |
| O[C@@H](CNCCc1cccc(CNCCc2ccccn2)c1)c3ccc(O)c4NC(=O)Sc34,CHEMBL1945033,-0.07 | |
| CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3,CHEMBL121,2.5 | |
| CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12,CHEMBL1218,2.57 | |
| CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Oc3cccc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,CHEMBL219098,2.87 | |
| CC1(C)Cc2c(c3ccccc3)c(c(CC(=O)O)n2C1)c4ccc(Cl)cc4,CHEMBL300982,3.07 | |
| CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(CC4CCN(C)CC4)C(=O)Cc5ccc(F)c(c5)C(F)(F)F,CHEMBL1077827,1.4 | |
| O[C@H]([C@H](Cc1ccccc1)NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N4C[C@@H](O)[C@@H](O)C4,CHEMBL2104888,2.8 | |
| CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCNCC4,CHEMBL345937,-1.1 | |
| Oc1ccc(CCNCCCCCCNC(=O)Nc2ccccc2)c3sc(O)nc13,CHEMBL109244,1.26 | |
| CN(C)CCC=C1c2ccccc2C=Cc3ccccc13,CHEMBL669,2.83 | |
| C(=C\c1nn[nH]n1)/c2ccccc2,CHEMBL403963,-0.4 | |
| CN1CCN(CC1)C(=O)[C@@H]2CCCC[C@H]2C(=O)NCC#N,CHEMBL2164675,-0.1 | |
| OC(=O)[C@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)NC(=O)c4c(Cl)cccc4Cl,CHEMBL2031164,0.6 | |
| NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC4CC4)c1,CHEMBL1258166,0.07 | |
| O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c4C(=O)c5ccccc5C(=O)c24)c6C(=O)c7ccccc7C(=O)c16)c8ccccc8,CHEMBL1995326,2.63 | |
| CC(C)Oc1cc(OCCc2ccsc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,CHEMBL373339,1.74 | |
| C(Sc1nc2cccnc2[nH]1)c3ccccc3,CHEMBL1405928,3.22 | |
| CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc12,CHEMBL2031168,0.07 | |
| C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c2ccccc2,CHEMBL1242565,1.66 | |
| COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)[C@@H]5COCCN5)c4,CHEMBL2326624,1.61 | |
| CSCCC(NC(=O)c1ccccc1)c2nc3ccccc3n2Cc4ccc(cc4)C#N,CHEMBL1770475,4.24 | |
| C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1,CHEMBL1231206,3.6 | |
| Cc1ccc(OCC(=O)O)c(c1)n2nc3ccccc3n2,CHEMBL1535688,-0.84 | |
| COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCCC4)c3n2)C(=O)NC5CCN(C)CC5,CHEMBL1706173,2.87 | |
| CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(Cc3ccccc3)C2,CHEMBL1950721,1.49 | |
| C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)noc5c4,CHEMBL2169908,2.67 | |
| CN(C)CC1CCn2c(C1)c(C3=C(C(=O)NC3=O)c4cn(C)c5ccccc45)c6ccccc26,CHEMBL95925,2.88 | |
| Nc1ccccc1NC(=O)c2ccc(cc2)c3ncccc3C#N,CHEMBL257176,1.58 | |
| COc1cc(ccc1Nc2ccccc2C(=O)O)c3ccc(Nc4ccccc4C(=O)O)c(OC)c3,CHEMBL1340633,1.8 | |
| Oc1ncc(NCc2ccccc2)c(O)n1,CHEMBL1871428,0.82 | |
| COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,CHEMBL205627,1.5 | |
| N#Cc1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3,CHEMBL1444,1.7 | |
| [O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCNCC4,CHEMBL202314,-0.04 | |
| COc1cc(CCc2cc(Nc3ccnc(NCc4ccccn4)n3)n[nH]2)cc(OC)c1,CHEMBL2088259,3.5 | |
| CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccnc4,CHEMBL1946017,3.65 | |
| CC(C)(C(=O)Nc1oc(nn1)C(=O)Nc2ccc(cc2)N3CCOCC3)c4ccc(Cl)cc4,CHEMBL2036737,2.96 | |