SMILES stringlengths 20 121 | EC50 float64 -4.95 1.59 |
|---|---|
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OCCc3ccccc3)cc2)c1)C(=O)O | -3.431364 |
CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O | -0.964024 |
CCCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -3 |
CCC(Cc1ccc(OC)c(C(=O)NCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -2.869232 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O | -1.633468 |
CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1 | -2.255273 |
CCC(Cc1ccc(OC)c(CCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -2.934498 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OCc3ccccc3)cc2)c1)C(=O)O | -3.176091 |
COc1ccc(CCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 | -3.113943 |
CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(OC)c2)c1)C(=O)O | -3.491362 |
CCC(CC)(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -3.447158 |
CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1 | -2.193125 |
CCSC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -3.20412 |
CCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -3.20412 |
COc1ccc(CC(OC)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 | -2.361728 |
CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(Oc3ccccc3)c2)c1)C(=O)O | -2.60206 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccccc3)cc2)c1)C(=O)O | -1.954243 |
COc1ccc(CC(C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 | -2.380211 |
COc1ccc(CC(C)(C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 | -3.462398 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2)c1)C(=O)O | -3.361728 |
CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1 | -1.929419 |
CCC(Cc1ccc(OC)c(CNCc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -3.690196 |
CCC(Cc1ccc(OC)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -3.778151 |
CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1 | -1.819544 |
CCC(Cc1ccc(OC)c(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -1.30103 |
CCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -2.556303 |
CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1 | -1.913814 |
COc1ccc(CC(C(=O)O)C(C)C)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 | -2.462398 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC)cc2)c1)C(=O)O | -3.079181 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(-c3ccccc3)cc2)c1)C(=O)O | -2.041393 |
CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1 | -1.414973 |
CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1)C(=O)O | -3.255273 |
COc1ccc(CCCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 | -3.342423 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Cl)cc2)c1)C(=O)O | -3.477121 |
CCC(Cc1ccc(OC)c(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -2.113943 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2OC)c1)C(=O)O | -3.973128 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(CCc3ccccc3)cc2)c1)C(=O)O | -3.748188 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -1.60206 |
CCC(Cc1ccc(OC)c(C(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -2.50515 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3C(F)(F)F)n2)cc1)C(=O)O | -2.60206 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccccc3)n2)cc1)C(=O)O | -2.20412 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)O | -1.30103 |
Cc1cccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)c1 | -1.897627 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O | -2.20412 |
CC(C)OC(Cc1ccc(OCc2noc(-c3cc(F)cc(F)c3)n2)cc1)C(=O)O | -1.60206 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3)n2)cc1)C(=O)O | -3.30103 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O | -1.69897 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(Cl)c3)n2)cc1)C(=O)O | -2.50515 |
Cc1ccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)cc1 | -1.39794 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O | -1.113943 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O | -1.50515 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O | -2.897627 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O | -2.60206 |
CC(C)OC(Cc1ccc(OCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O | -1.897627 |
Cc1ccccc1-c1nc(COc2ccc(CC(OC(C)C)C(=O)O)cc2)no1 | -1.60206 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(C(F)(F)F)c3)n2)cc1)C(=O)O | -2.30103 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O | -2.69897 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)cc1)C(=O)O | -1.60206 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1)C(=O)O | -1.60206 |
CC(C)OC(Cc1ccc(OCc2noc(C3CCCCC3)n2)cc1)C(=O)O | -2.380211 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1 | -2.920645 |
Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1 | -1.838849 |
CCCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O | -3.407901 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1 | -2.739572 |
CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O | -1.875061 |
Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1 | -0.845098 |
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 | -3.81 |
CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)COc2ccc(Cl)c(Cl)c2)c1)C(=O)O | -2.851258 |
CC(C)(Oc1cccc(CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O | -2.792392 |
CC(C)(Oc1cccc(CCCN(C(=O)COc2ccc(Cl)c(Cl)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O | -2.361728 |
CC(C)(Oc1cccc(CCCN(C(=O)c2ccc(C(F)(F)F)c(C(F)(F)F)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O | -1.770852 |
CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O | -2.792392 |
CC(C)(Oc1cccc(CCCN(CCOC(=O)c2ccc(N=C=O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O | -2.361728 |
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccco3)cc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O | -3.30103 |
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O | -3.041393 |
CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O | -2.557539 |
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C(=O)O | -2.478278 |
CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(F)cc2)cc1)C(=O)O | -3.724276 |
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1)C(=O)O | -2.842556 |
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C(=O)O | -3.341213 |
CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1 | -3.477121 |
CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1 | -2.612784 |
CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F | -2.897627 |
CC(C)(Oc1ccc(CCN(C(=O)Nc2ccc(F)cc2F)C2CCCCCC2)cc1)C(=O)O | -3.146128 |
CC(C)(Oc1ccc(CCN(CCCCCC2CCCCC2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O | -2.176091 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCOCC2)cc1 | -3.839425 |
CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O | -2.230449 |
CCCN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O | -2.919538 |
COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O | -3.544068 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2C(=O)NOC2=O)cc1 | -3.278754 |
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 | -4.740363 |
CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12 | -1.043362 |
CCOC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O | -2.869232 |
NC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)O | -2.39794 |
CCCc1ccccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1 | -1.724276 |
CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1 | -2.230449 |
CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12 | -0.477121 |
CCCc1c(OCCCCOc2cccc(OCC(=O)O)c2)ccc2c(-c3ccccc3)noc12 | -2.394452 |
CCCc1c(OCCCCOc2ccc(C(C)(C)CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12 | -1.724276 |
CCCc1cc(OC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1 | -1.544068 |
End of preview. Expand in Data Studio
MoleculeACE ChEMBL239 EC50
ChEMBL239 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 half maximal effective concentration (EC50) of molecules against the Peroxisome proliferator-activated receptor alpha target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 1721 |
| 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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