Dataset Viewer
SMILES
stringlengths 16
156
| Ki
float64 -4.8
1.85
|
|---|---|
COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1
| -1.869232
|
Nc1cccc(-c2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2)n1
| -0.477121
|
COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
| -2.400002
|
COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
| -2.700002
|
CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2ccccc2)c1-3
| -0.255273
|
CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
| -0.462398
|
CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
| 0.39794
|
CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
| -1.863323
|
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
| -1.380211
|
CCCN(CCC)CCc1cccc2c1CC(=O)N2
| -3.231979
|
CN(C)[C@@H]1Cc2cccc3nc(O)n(c23)C1
| -1.963788
|
CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
| -1.763428
|
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
| -1.272621
|
COc1cccc(OC)c1O[C@@H]1CCC(NCC2COc3ccccc3O2)C1O
| -1.623249
|
COc1ccccc1O[C@@H]1CCC(NCC2COc3ccccc3O2)C1O
| -1.410524
|
COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
| 0.063925
|
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
| -2.828015
|
COc1ccc2occ3c2c1[C@H](CN)CC3
| -2.934498
|
COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCCC2C1
| -2.800002
|
COc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
| -2.982271
|
COc1cc(Br)c2occ3c2c1[C@H](CN)CC3
| -2.021189
|
CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
| -0.041393
|
CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
| -2.498311
|
O=C1Nc2ccc(Cl)c3c2C1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3
| -2.499845
|
NCCc1c[nH]c2ccc(O)cc12
| -0.398849
|
CS(=O)(=O)Oc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
| -3.5
|
CCCCN(CCC)C1Cc2cccc3nc(O)n(c23)C1
| -2.232996
|
CCCN(CCC)C1Cc2cccc3c2n(c(=O)n3C)C1
| -2.093422
|
Oc1nc2cccc3c2n1CC(N(CC1CC1)CC1CC1)C3
| -1.977724
|
CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)C3
| -2.033424
|
CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CC3
| -0.380211
|
CCCN(CCC)C1Cc2cccc3ncc(=O)n(c23)C1
| -2.969882
|
CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)C3=O
| -2.836957
|
CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CN3
| -1.690196
|
CCCN(CCC)C1Cc2cccc3nc(SC)n(c23)C1
| -2.238046
|
CCCN(CCC)C1Cc2cccc3ncn(c23)C1
| -2.917506
|
CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
| -2.633468
|
CN1CCN(c2nc3ccccc3c(Cl)c2Sc2ccccc2)CC1
| -3.30103
|
Cc1nc(Cl)c(Sc2ccc(Cl)cc2)c(NC2CCN(Cc3ccccc3)CC2)n1
| -2.20412
|
Cc1nc(Cl)c(Sc2ccc(Cl)cc2)c(N2CCN(C)CC2)n1
| -3.176091
|
CNc1nc(Cl)c(Sc2ccccc2)c(N2CCN(C)CC2)n1
| -2.662758
|
C=CCN1C[C@H]2c3c(cccc3OC)CC[C@H]21
| -0.770852
|
C[C@H]1C[C@H](c2cc3ccccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
| -0.489958
|
Cc1cc(C)c2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)sc2c1
| -1.977266
|
COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN(C)C)c3)nc(N)c2cc1OC
| -2.87
|
C=CCN1C[C@H]2c3c(O)cccc3CC[C@H]21
| 0.522879
|
C[C@H]1C[C@H](c2cc3c(F)cccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
| -0.971971
|
CCCN(CCC)[C@@H]1Cc2cccc3c2N(CC(=O)N3)C1
| -2.482874
|
Oc1cccc2c1C[C@H]1CCN(CC3CC3)[C@@H]1C2
| -1.838849
|
C[C@H]1C[C@H](c2cc3ccc(Cl)cc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
| -1.261382
|
COc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)sc2c1
| -1.161068
|
C[C@H]1C[C@H](c2cc3c(C(F)(F)F)cccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
| -1.384353
|
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)Cc3ccc(CN(C)S(=O)(=O)Cc4ccc5[nH]cc(CCN(C)C)c5c4)cc3)cc12
| -1.247973
|
C[C@H]1C[C@H](c2cc3cc(Cl)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
| -0.921166
|
CCCN(CCC)[C@@H]1Cc2cccc3nc(O)n(c23)C1
| -1.394452
|
Cc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
| -0.835691
|
C[C@H]1C[C@H](c2cc3ccc(F)cc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
| -0.741939
|
CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C
| -2.612784
|
CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4c3C(=CC4)C[C@H]2N(C)C1
| -0.732394
|
Cc1[nH]c2cccc3c2c1C[C@@H]1C3C[C@H](NC(=O)C(C)(C)C)CN1C
| -1.271842
|
C[C@H]1C[C@H](c2cc3cccc(F)c3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
| -1.11694
|
COc1ccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc2c1OC
| -0.056905
|
COc1cccc2sc([C@H]3C[C@@H]4CC[C@H](C3)N4C[C@H](O)COc3cccc4[nH]ccc34)cc12
| -1.1959
|
CN1C[C@@H](NC(=O)C(C)(C)C)CC2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
| -0.462398
|
CCCN1C[C@H]2c3c(cccc3OC)CC[C@H]21
| -0.681241
|
COc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1csc4ccccc14)C3)CO2
| -0.20412
|
COc1cccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)c1
| -0.991226
|
COc1ccc2[nH]c(-c3ccccc3)c(CCN(C)C)c2c1
| -3.167317
|
COc1cccc2c1O[C@@H](CN1C3C=C(n4ccc5cc(F)ccc54)CC1CC3)CO2
| -2.106191
|
NCCc1c[nH]c2ccc(OCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
| -1.178977
|
CS(=O)(=O)NCc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
| -1.977724
|
CCOc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1ccc4ccccc4c1)C3)CO2
| -0.768638
|
CCOc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1ccccc1)C3)CO2
| -0.4843
|
COc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1cccc(C(F)(F)F)c1)C3)CO2
| 0.481486
|
OC(CNCCCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)C1)COc1cccc2[nH]ccc12
| -0.826075
|
NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4CN)CC3)cc12
| -1.133539
|
COc1ccc2[nH]c(C)c(CCN(C)C)c2c1
| -2.30103
|
CCOc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1csc4ccccc14)C3)CO2
| -1.222716
|
OC(CNCCCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)C1)COc1cccc2ccccc12
| -2.193125
|
NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
| -1.380211
|
NCCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
| -1.255273
|
NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
| -1.62941
|
OC(CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1ccccc1C1CCCC1
| -1.561101
|
NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc12
| -1.037426
|
COc1ccccc1[C@@]1(O)C[C@@H]2CC[C@H](C1)N2C[C@H]1COc2cccc(OC)c2O1
| -1.591065
|
CCOc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1cccc(C(F)(F)F)c1)C3)CO2
| -0.465383
|
COc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1ccccc1)C3)CO2
| -0.184691
|
Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
| -0.89487
|
NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(NC(=O)c5ccccc5)cc4)CC3)cc12
| -1.78533
|
CC(C)NC[C@H](O)COc1cccc2[nH]ccc12
| -2.041393
|
NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(CN)cc4)CC3)cc12
| -2.113943
|
COc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1ccc4ccccc4c1)C3)CO2
| 0.091515
|
CCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
| -1.361728
|
NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
| -1.10721
|
NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
| -2.783189
|
NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4cccc5ccccc45)CC3)cc12
| -0.94939
|
CN(C)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
| -1.60206
|
NCCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
| -1.705008
|
CS(=O)(=O)NCc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
| -0.70757
|
CCc1[nH]c2ccc(OC)cc2c1CCN(C)C
| -2.230449
|
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL214 Ki
ChEMBL214 dataset, originally part of ChEMBL database [1], processed in MoleculeACE [2] for activity cliff evaluation. It is intended to be use through scikit-fingerprints library.
The task is to predict the inhibitor constant (Ki) of molecules against the 5-hydroxytryptamine receptor 1a target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 3317 |
| Recommended split | activity_cliff |
| Recommended metric | RMSE |
References
[1] B. Zdrazil et al., “The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods,” Nucleic Acids Research, vol. 52, no. D1, Nov. 2023, doi: https://doi.org/10.1093/nar/gkad1004.
[2] D. van Tilborg, A. Alenicheva, and F. Grisoni, “Exposing the Limitations of Molecular Machine Learning with Activity Cliffs,” Journal of Chemical Information and Modeling, vol. 62, no. 23, pp. 5938–5951, Dec. 2022, doi: https://doi.org/10.1021/acs.jcim.2c01073.
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