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stringlengths 20
123
| EC50
float64 -5
1.74
|
|---|---|
CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)=C\C(=O)O
| -1.324282 |
CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(F)(F)C(F)(F)F
| -1.343409 |
C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccs2)cc(C(C)C)c1OCC(F)F
| -0.993436 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OCCc3ccccc3)cc2)c1)C(=O)O
| -3.477121 |
CCCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
| -3.39794 |
CCCc1cc(Oc2ccc(C(C)C)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
| -2.222716 |
CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
| -2.217484 |
CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
| -2.477121 |
CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
| -1.431364 |
CCSC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
| -3.447158 |
CCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
| -3.447158 |
CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(Oc3ccccc3)c2)c1)C(=O)O
| -3.792392 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccccc3)cc2)c1)C(=O)O
| -3.380211 |
CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
| -1.361728 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2)c1)C(=O)O
| -4 |
CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
| -2.089905 |
CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
| -2.547775 |
CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
| -2.025306 |
CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
| -1.929419 |
CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
| -1.838849 |
CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
| -1.672098 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(-c3ccccc3)cc2)c1)C(=O)O
| -3.60206 |
CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
| -1.146128 |
COc1ccc(CCCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
| -3.477121 |
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(CCc3ccccc3)cc2)c1)C(=O)O
| -3.732394 |
CCC(Cc1ccc(OC)c(C(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
| -3.869232 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccccc3)n2)cc1)C(=O)O
| -1.897627 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)O
| -1.799341 |
Cc1cccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)c1
| -1.69897 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
| -2.30103 |
CC(C)OC(Cc1ccc(OCc2noc(-c3cc(F)cc(F)c3)n2)cc1)C(=O)O
| -2 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3)n2)cc1)C(=O)O
| -1.113943 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
| -0.60206 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(Cl)c3)n2)cc1)C(=O)O
| -0.60206 |
Cc1ccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)cc1
| -1.20412 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O
| -1.30103 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
| -1.39794 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
| -1.60206 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O
| -1.39794 |
CC(C)OC(Cc1ccc(OCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O
| -2 |
Cc1ccccc1-c1nc(COc2ccc(CC(OC(C)C)C(=O)O)cc2)no1
| -2 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(C(F)(F)F)c3)n2)cc1)C(=O)O
| -0.778151 |
CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O
| -0.30103 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)cc1)C(=O)O
| -1.50515 |
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1)C(=O)O
| -0.477121 |
CC(C)OC(Cc1ccc(OCc2noc(C3CCCCC3)n2)cc1)C(=O)O
| -2.361728 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1
| -2.591065 |
Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
| -0.845098 |
CCCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
| -3.399154 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1
| -3.249443 |
CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
| -2.454845 |
Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
| -0.778151 |
CC(/C=C(\O)c1ccccc1)=N\[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O
| -2.690001 |
N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
| -3.400001 |
O=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)/N=C1\CCCC\C1=C(/O)c1ccccc1
| -4.01 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
| -0.272128 |
CN(CCOc1ccc(CC(Nc2ccccc2C(=O)Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
| -1.577549 |
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1
| -1.049993 |
COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)/N=C(C)/C=C(\O)c1ccccc1
| -2.839999 |
CN(CCOc1ccc(CC(Nc2cccc3c2C(=O)c2ccccc2C3=O)C(=O)O)cc1)c1nc2ccccc2o1
| -0.700011 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)cc1
| -0.746712 |
CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)COc2ccc(Cl)c(Cl)c2)c1)C(=O)O
| -1.477121 |
CC(C)(Oc1cccc(CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
| -1.908485 |
CC(C)(Oc1cccc(CCCN(C(=O)COc2ccc(Cl)c(Cl)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
| -2.230449 |
CC(C)(Oc1cccc(CCCN(C(=O)c2ccc(C(F)(F)F)c(C(F)(F)F)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
| -2.50515 |
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
| -0.60206 |
CC(C)(Oc1cccc(CCCN(CCOC(=O)c2ccc(N=C=O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O
| 0.30103 |
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccco3)cc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
| -3.462398 |
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
| -2.477121 |
CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
| -2.230296 |
CCO[C@@H](Cc1ccc(OCC=C(c2ccccc2)c2ccccc2)cc1)C(=O)O
| -3.430682 |
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C(=O)O
| -2.95255 |
CCO[C@@H](Cc1ccc(OCCN(c2ccccc2)c2ccccc2)cc1)C(=O)O
| -3.519258 |
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1)C(=O)O
| -3.490682 |
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C(=O)O
| -3.341213 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1
| -0.226832 |
Cc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1
| -1.017263 |
CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1)c1nc2ccccc2o1
| -1.286344 |
CSc1nc(NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c(C(=O)c2ccccc2)s1
| -3.61 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)O)C(=O)O)cc1
| -3.69 |
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
| -0.755684 |
Cc1cccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c1
| -1.191032 |
CN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCC2)C(=O)O)cc1)c1nc2ccccc2o1
| -1.32418 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccnc2)C(=O)O)cc1
| -0.965178 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1
| -3.88 |
CCCOC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
| -0.818951 |
Cc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
| -0.90985 |
CN(CCOc1ccc(CC(Nc2cscc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
| -0.688553 |
CN(CCOc1ccc(CC(Nc2ccsc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
| -0.888937 |
CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccsc2)C(=O)O)cc1)c1nc2ccccc2o1
| -1.831037 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)N(C)C)C(=O)O)cc1
| -2.749999 |
COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
| 0.167129 |
CCOC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
| 0.174379 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)OC(C)C)C(=O)O)cc1
| -0.280055 |
CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1F
| -2.477121 |
CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1C
| -2 |
CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
| -1.90309 |
CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
| -1.30103 |
CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
| -1.477121 |
CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1Cl
| -2.845098 |
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL235 EC50
ChEMBL235 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 gamma target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 2349 |
| 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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