SMILES
stringlengths 14
97
| Ki
float64 -4.67
1.44
|
|---|---|
O=S1(=O)c2ccccc2CCC12CCN(Cc1ccccc1)CC2
| -1.30103
|
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccsc4)CC3)OC2=O)cc1
| -1.531479
|
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
| -1.278754
|
CNC(=O)CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -2.230449
|
OCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
| -0.752816
|
COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -0.11059
|
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(OC)c(OC)c4)CC3)OC2=O)cc1
| -1.255273
|
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(OC(F)(F)F)cc1
| -0
|
CCOC(=O)CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -2.262451
|
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
| -3.929419
|
OCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
| -0.861534
|
OCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -0.854913
|
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(C)cc4)CC3)OC2=O)cc1
| -1.278754
|
COc1ccc(N2C[C@H](CN3CCC(O)(c4cccs4)CC3)OC2=O)cc1
| -1.612784
|
COc1ccc(N2C[C@H](CN3CC=C(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
| -2.230449
|
COc1ccc(N2C[C@H](CN3CCC(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
| -1.278754
|
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(F)cc1
| -1.20412
|
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(O)cc1
| -1.380211
|
N#CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
| -0.338456
|
N#CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -0.187521
|
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
| -1.740363
|
OC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -0.33646
|
OCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -1.103804
|
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)CCO5)CC3)OC2=O)cc1
| -1.230449
|
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccccc1
| -0.69897
|
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(OCC2CC2)cc1
| -0.30103
|
CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -1.068186
|
CC(=O)Oc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
| -2.39794
|
CCOC(=O)C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -0.969882
|
c1ccc(CN2CCC3(CCc4ccccc4O3)CC2)cc1
| 0.208801
|
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
| -0.729547
|
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCCO5)CC3)OC2=O)cc1
| -1.491362
|
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(Cl)cc1
| -0.477121
|
COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
| -0.056905
|
N#CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -1.201397
|
OC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
| -0.865104
|
CCOC(=O)C1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
| -0.951823
|
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)OC2=O)cc1
| -1.176091
|
N#CCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
| -0.334454
|
c1ccc(CN2CCC3(CCc4ccccc4S3)CC2)cc1
| 0.264082
|
O[S+]1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
| -1.39794
|
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OC4(CCCC4)O5)CC3)OC2=O)cc1
| -1.792392
|
CNCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -2.170262
|
CCOC(=O)CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
| -1.178977
|
O=CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
| -1.741152
|
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OC(C)(C)O5)CC3)OC2=O)cc1
| -1.20412
|
CCOc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
| -1.176091
|
O=C1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
| -0.146128
|
O=C(Cc1c[nH]cn1)NC1CCN(Cc2ccccc2)CC1
| -2.395082
|
O=C(Cc1ccccn1)NC1CCN(Cc2ccccc2)CC1
| -2.371991
|
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
| -3.945961
|
O=C(Cc1ccccc1)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1
| -2.150327
|
O=C(Cc1ccccc1)NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
| -1.280351
|
COc1ccc2c(c1)C(CC(=O)NC1CCN(Cc3ccccc3)CC1)CC2=O
| -2.475032
|
O=C(Cc1ccccc1)NC1CCN(Cc2ccc(F)cc2)CC1
| -0.818885
|
O=C(Cc1ccccc1)NC1CCN(Cc2ccc(I)cc2)CC1
| -0.955688
|
O=C(Cc1cccc(Br)c1)NC1CCN(Cc2cccc(I)c2)CC1
| -0.542825
|
C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
| -1.511883
|
O=C(Cc1ccc(I)cc1)NC1CCN(Cc2ccccc2)CC1
| -1.140508
|
OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
| -2.570543
|
Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
| -2.502427
|
O=C(Nc1cccc2ccccc12)NC1CCN(Cc2ccccc2)CC1
| -1.35526
|
O=C(Cc1c[nH]c2ccc(Br)cc12)NC1CCN(Cc2ccccc2)CC1
| -1.715502
|
C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCCc1ccccc1
| -1.045323
|
C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1CCCc1ccccc1
| -2.017033
|
C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1
| -2.139879
|
O=C(Cc1ccc2ccccc2c1)NC1CCN(Cc2ccccc2)CC1
| -1.790778
|
O=C(Cc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1
| -1.037426
|
O=C(Cc1cccc2ccccc12)NC1CCN(Cc2ccccc2)CC1
| -0.666518
|
O=C(Cc1cccc(Br)c1)NC1CCN(Cc2ccc(F)cc2)CC1
| -0.082785
|
C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1C
| -2.741939
|
O=C(Cc1ccccc1)NC1CCN(Cc2ccc(F)c(F)c2)CC1
| -0.799341
|
O=C(Cc1cccc(F)c1)NC1CCN(Cc2cccc(I)c2)CC1
| -0.632457
|
O=C(Cc1ccncc1)NC1CCN(Cc2ccccc2)CC1
| -2.474901
|
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
| -1.290035
|
O=C(Cc1cccs1)NC1CCN(Cc2ccccc2)CC1
| -0.594393
|
O=C(Cc1ccccc1F)NC1CCN(Cc2ccc(I)cc2)CC1
| -0.623249
|
O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccc(F)cc2)CC1
| -0.741152
|
O=C(Cc1ccccc1F)NC1CCN(Cc2ccc(F)cc2)CC1
| -0.498311
|
O=C(Cc1ccccc1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
| -1.939769
|
O=C(Cc1ccccc1)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
| -0.598791
|
C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1
| -2.093422
|
COc1ccc2[nH]cc(CC(=O)NC3CCN(Cc4ccccc4)CC3)c2c1
| -2.098332
|
O=C(Cc1ccccc1)NC1CCN(Cc2ccc3ccccc3c2)CC1
| -1.378034
|
O=C(Cc1ccsc1)NC1CCN(Cc2ccccc2)CC1
| -0.857332
|
O=C(Cc1ccccc1F)NC1CCN(Cc2cccc(I)c2)CC1
| -1.187803
|
O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccc(I)cc2)CC1
| -0.506505
|
C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1CCCc1ccccc1
| -1.987666
|
C[C@@H]1CN(CCCn2c3ccccc3c3cc([N+](=O)[O-])ccc32)C[C@@H](C)N1
| -2.775246
|
Fc1ccc(N(CCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
| -1.820858
|
O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccc(F)cc2)CC1
| -0.060698
|
Fc1ccc(N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
| -1.117271
|
O=C(Cc1ccccc1)NC1CCN(Cc2cccc(I)c2)CC1
| -0.829304
|
O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2F)CC1
| -1.006894
|
O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2I)CC1
| -2.540204
|
O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1
| -1.667453
|
O=C(Cc1cccnc1)NC1CCN(Cc2ccccc2)CC1
| -2.429994
|
O=C(Cc1ccccc1)NC1CCN(Cc2cccc(F)c2)CC1
| -0.914872
|
O=C(Cc1cccc(Br)c1)NC1CCN(Cc2ccc(I)cc2)CC1
| -0.25042
|
O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1
| -0.591065
|
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL287 Ki
ChEMBL287 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 Sigma non-opioid intracellular receptor 1 target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 1328 |
| 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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