Datasets:
scikit-fingerprints
/
MoleculeACE_chembl2835_ki

Dataset card Data Studio Files
xet
Community
1
SMILES
stringlengths
26
103
Ki
float64
-3.66
1
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
0.154902
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
0.30103
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
-2.78533
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
-1.079181
N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
0.39794
c1ccc(CN2CC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
-1.176091
c1ccc(CN2CC(n3cnc4cnc5[nH]ccc5c43)C2)cc1
-1.792392
c1ccc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1
-0.380211
c1cc2c(ncc3ncn(C4CCNCC4)c32)[nH]1
-1.658011
c1ncc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cn1
-0.30103
N#CCC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
-1.278754
O=C(c1ccccc1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
-1.255273
CC(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
-1.447158
O=S(=O)(c1ccccc1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
-0.982271
CS(=O)(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
-0.079181
CCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
-1.69897
FC(F)(F)CN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
-0.462398
N#CCCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
0.221849
CN(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
-1.50515
CC(C)N1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
-1.342423
CN1CCCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
-1.041393
CC1(n2cnc3cnc4[nH]ccc4c32)CCNCC1
-1.982271
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(Cc2cncnc2)CC1
-0.919078
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1
-0.230449
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CC(F)(F)F)CC1
-1.518514
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1
-1.69897
CC(C)C(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
-1.041393
c1cc2c(ncc3ncn([C@H]4CC[C@H](NCC5CC5)CC4)c32)[nH]1
-0.968483
N#CCCN[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
-0.653213
N#Cc1cccc(CN[C@H]2CC[C@H](n3cnc4cnc5[nH]ccc5c43)CC2)c1
-0.770852
CS(=O)(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
-0.431364
COC(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
-0.977724
COC(=O)N(C)[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
-1.113943
COC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
-0.50515
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCC[C@H]1O
-1.954243
COC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
-0.414973
CC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
-0.78533
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NS(C)(=O)=O)CC1
-0.653213
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCCC#N)CC1
-0.176091
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1(F)F
-0.30103
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCNC1
-2.176091
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
-0.447158
Cc1nc2cnc3[nH]ccc3c2n1C1CCOCC1
-1.255273
Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
-0.113943
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
0.045757
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
-0.113943
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1
-1
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
0.69897
CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
0.221849
CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
-0.477121
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCCC1
-0.518514
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCC1
-0.724276
CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
-0.322219
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
-0.414973
CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
-0.414973
CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
-1
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1O2
-1.447158
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCSC1
-1.002166
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
-0.623249
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
-0.69897
CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
-1.079181
CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
-0.230449
CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
-0.568202
CC(C)CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
-0.732394
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
-0.863323
CCOC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
-0.924279
CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
-1.20412
Cn1ccc(CCc2nc3cnc4[nH]ccc4c3n2C2CCN(CCC#N)CC2)n1
-1.113943
N#CCCN1CCC(n2c(CCn3cccn3)nc3cnc4[nH]ccc4c32)CC1
-1.146128
Cn1ccnc1CCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
-0.968483
N#CCCN1CCC(n2c(CC3CCOCC3)nc3cnc4[nH]ccc4c32)CC1
-1.633468
N#CCCN1CCC(n2c(CCC3CCCO3)nc3cnc4[nH]ccc4c32)CC1
-0.939519
N#CCCN1CCC(n2c(CC3CCCO3)nc3cnc4[nH]ccc4c32)CC1
-1.380211
N#CCCN1CCC(n2c(CC3CCCC3)nc3cnc4[nH]ccc4c32)CC1
-1.20412
N#CCCN1CCC(n2c(C3CCC3)nc3cnc4[nH]ccc4c32)CC1
-0.633468
CC(C)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
-0.959041
N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1
-0.462398
CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
-0.662758
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl
-1.923762
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1
0.522879
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
1
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)F)CC1
-0.041393
CO[C@H]1CC[C@H](n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)CC1
-0.690196
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
-0.431364
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCOCC1
-1.491362
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC(F)(F)F)C1
-1.633468
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC#N)C1
-0.716003
CCN1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1
-0.30103
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
-0.531479
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
-0.414973
CC(C)(O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
-1.113943
OCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
-0.544068
OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
-0.041393
c1ccc(CN2CCC[C@@H](n3nnc4cnc5[nH]ccc5c43)C2)cc1
-1.39794
c1cc2c(ncc3nnn(CC4CCNCC4)c32)[nH]1
-2.872156
c1cc2c(ncc3nnn(C4CCNCC4)c32)[nH]1
-2.322219
CC1(n2nnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1
-2.193125
CN1CCC[C@H]1C(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
-2.082785
CC(C)(C)OC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
-2.079181
N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
-1.322219