Datasets:
scikit-fingerprints
/
MoleculeACE_chembl4792_ki

Dataset card Data Studio Files
xet
Community
SMILES
stringlengths
30
96
Ki
float64
-4.25
1.15
O=C(c1ccccc1-c1ccccc1)N1CCCCC1CCOc1ccc(F)cc1
-1.299943
N#Cc1cccc(C(=O)N2CCCCC2CCOc2ccc(Cl)c(Cl)c2)c1
-2.800002
COc1cccc(C(=O)N2CCCCC2CCOc2ccc(Cl)c(Cl)c2)c1
-2.700002
COC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
0.154902
Cc1cc(C)nc(N2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1
-0.845098
Cc1noc(-c2ccccc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)n1
-1.39794
Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1
-2.11059
CN(C)c1ccc(NC(=O)Nc2ccnc3c(F)ccc(F)c23)cc1
-2.701568
[3H]c1ccc(CN(CC)C(=O)CN(c2ccc(OC([3H])([3H])[3H])nc2)S(=O)(=O)c2ccccc2C)cn1
-0.041393
[3H]c1cccc([3H])c1-c1nnc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccccc2F)o1
-2.11059
Cc1c(S(=O)(=O)Cc2ccc(F)cc2)c2ccccn2c1CC(=O)N(C)Cc1ccc(F)cc1
-0.755875
Cc1cc(C)nc(N2CC[C@@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)[C@H]3C2)n1
-1.255273
O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1
-1.60206
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3nccc4ccccc34)OC[C@H]2C)c1
-0.146128
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ncccc3C)OC[C@H]2C)c1
-0.919078
Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3ccccn3)[C@@H]2C)c1
-1.591065
Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3nccc4ccccc34)[C@@H]2C)c1
-0.322219
CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1
-0.802774
COCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(F)cn1
-0
COc1nc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ccc1F
-0.30103
Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)c(C)n1
-0.69897
COCc1nc(C)ncc1OC[C@@]1(c2cccc(F)c2)C[C@H]1C(=O)Nc1ccc(F)cn1
-0
COc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ncc1F
-0.30103
COc1ccc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccc(F)cn2)cc1F
-0.845098
O=C(Cc1ccccc1)N1CCCC12CCN(c1cnc3ccccc3n1)CC2
-2.270003
Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)nc4-c4ccccc4)C3=O)CC2)n1
-0.660011
Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1
-1.24005
Cc1cc(C)nc(N2CCC3(CCCN(Cc4n[nH]nc4-c4ccccc4)C3=O)CC2)n1
-0.070038
Cc1cc(C)nc(N2CCC3(CCCN(Cc4n[nH]cc4-c4ccccc4)C3=O)CC2)n1
-0.58995
Cc1cc(C)nc(N2CCC3(CCCN(Cc4c[nH]c5ncccc45)C3=O)CC2)n1
-1.210051
Cc1cc(C)nc(N2CCC3(CCCN(Cc4n[nH]c5ccccc45)C3=O)CC2)n1
-0.839981
COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
0.779892
Cc1cc(C)nc(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1
-1.319938
Cc1cc(C)nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
-0.839981
COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
-1.150142
Cc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
-1.430075
O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncccn1)CC2
-2.739999
O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnccn1)CC2
-2.490001
O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
-1.847017
O=C1CCCC2(CCN(c3nc4ccccc4o3)CC2)N1Cc1cccc2[nH]ccc12
-0.488692
Cc1cc(C)nc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1
0.070019
O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1cccc2[nH]ccc12
0.137541
Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1
-1.159567
COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
1.154902
COc1ccc(CNC(=O)c2cc(-c3cc(F)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
0.221849
COc1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)cnc2-c2cccnc2)cc1OC
-0.113943
COc1ccc(CNC(=O)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc2-c2cccnc2)cc1OC
-2.082785
COc1ccc(CNC(=O)c2cc(-c3cc(F)cc(F)c3)cnc2-c2cccnc2)cc1OC
-0.919078
COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(F)c3)cnc2-c2cccnc2)cc1OC
0.09691
COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)cc1OC
0.154902
Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)c2)c1
-0.612784
Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(F)c(C)c3)c2)c1
-1.255273
COc1cccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)c1
-1.607455
Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(N(C)C)cc3)c2)c1
-0.681241
COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)cc1
-1.342423
Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)N(C)Cc3ccc4nccnc4c3)c2)c1
-1.89487
Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc4c(c3)CCN4C)c2)c1
-0.477121
Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)N(C)Cc3ccc4c(c3)OCO4)c2)c1
-2.763428
Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc4c(c3)OCO4)c2)c1
-1.230449
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
0.69897
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](CCc3ccc(F)cn3)CC[C@H]2C)c1
-1.414973
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(F)cn3)CC[C@H]2C)c1
-0.041393
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccccn3)CC[C@H]2C)c1
-1.041393
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccnc3)CC[C@H]2C)c1
-1.612784
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccncc3)CC[C@H]2C)c1
-0.845098
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccnc3O)CC[C@H]2C)c1
-1.380211
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cnccc3O)CC[C@H]2C)c1
-0.875061
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(CO)cn3)CC[C@H]2C)c1
-2.113943
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)n3)CC[C@H]2C)c1
-0.748188
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cc(CO)ccn3)CC[C@H]2C)c1
-1.623249
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(CO)nc3)CC[C@H]2C)c1
-2.176091
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cncc(CO)c3)CC[C@H]2C)c1
-1.50515
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccnc(CO)c3)CC[C@H]2C)c1
-1.39794
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)c3)CC[C@H]2C)c1
0.275724
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4cnn(C)c4n3)CC[C@H]2C)c1
-1.690196
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)nn(C)c4n3)CC[C@H]2C)c1
-0.568202
Cc1nn(C)c2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)ncc12
-1.963788
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)coc4n3)CC[C@H]2C)c1
0.221849
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)c(C)oc4n3)CC[C@H]2C)c1
0.30103
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)csc4n3)CC[C@H]2C)c1
0.69897
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)coc4n3)CC[C@H]2C)c1
-0.69897
Cc1coc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12
-1.39794
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4ccsc4n3)CC[C@H]2C)c1
0.154902
C[C@@H]1CCN(c2nc(N)c3ccsc3n2)CCN1C(=O)c1ccccc1-n1nccn1
-0.963788
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4cc(C)sc4n3)CC[C@H]2C)c1
0.39794
Cc1cc2c(N)nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc2s1
-0.176091
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)csc4n3)CC[C@H]2C)c1
0.522879
Cc1csc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12
-0.079181
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC
0.522879
COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC
-1.633468
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC
0.21467
COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC
-0.146128
COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC
-1.041393
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nnc2-c2ccccc2)nc1OC
-1.041393
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC
0.522879
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nc3onc(-c4ccccc4)c23)nc1OC
-0.954243
COc1ccc(CNC(=O)c2sc(-c3cncc(C)c3)nc2-c2cccc(F)c2)nc1OC
-2.146128
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2F)nc1OC
-0.146128
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)nc1OC
0.043351
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccn2)nc1OC
-0.146128