SMILES stringlengths 31 142 | EC50 float64 -4.99 1.52 |
|---|---|
Cn1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 | -2 |
Cn1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 | -2.69897 |
Cn1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | -0.69897 |
Cn1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | -1.255273 |
N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1 | -0.90309 |
CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1 | -1.322219 |
CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1 | -1.113943 |
CCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1 | -1.69897 |
N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1 | -1.447158 |
O=C1C(c2ccccc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 | -2.489958 |
O=C1C(c2ccccc2)N(c2cccc(I)c2)C(=S)N1c1cccc(I)c1 | -2.663701 |
O=C1C(c2ccccc2)N(c2ccc(Br)cc2)C(=S)N1c1ccc(Br)cc1 | -3.210586 |
O=C1C(c2ccccc2)N(c2ccc(Cl)cc2)C(=S)N1c1ccc(Cl)cc1 | -3.322839 |
O=C1C(c2ccc(Br)cc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 | -3.091315 |
O=C1C(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 | -3.047275 |
O=C1C(c2ccccc2)N(c2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1 | -2.290035 |
O=C1C(c2ccccc2)N(c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1 | -2.971276 |
C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 | -0.380211 |
O=C(Nc1ccc(Cl)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | -3.021189 |
CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21 | 0.221849 |
S=C(Nc1ccc(Cl)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1 | -3.09691 |
O=C(Nc1ccc(Br)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1 | -2.69897 |
O=C(Nc1ccc(Cl)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1 | -2.653213 |
O=C(Nc1ccc(Br)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | -2.845098 |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO | -1.361728 |
CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12 | -1.860338 |
Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1 | -1 |
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 | -2.800002 |
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12 | -2.900001 |
Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1 | -3.7 |
O=C(Nc1ccccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 | -3.100002 |
Cc1ccc(C(=O)Nc2cccc3cnccc23)cc1S(=O)(=O)N1CCCCC1 | -3.8 |
Cc1ccc(C(=O)Oc2ccccc2Br)cc1S(=O)(=O)N1CCOCC1 | -2.600003 |
COc1ccccc1OC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 | -1.800029 |
O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCC2)c1 | -2.800002 |
O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1 | -2.300008 |
O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCC2)c1 | -1.700011 |
COc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1 | -2.600003 |
Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1 | -1.100026 |
Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12 | -1.859739 |
O=C(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1 | -2.894316 |
O=C(c1ccc2c(c1)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1 | -2.193125 |
O=C(c1cc2c(cc1F)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1 | -1.414973 |
O=C(c1cc2c(cc1F)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1 | -0.079181 |
O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCC(F)(F)CC1 | -0.477121 |
O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCOCC1 | -1.041393 |
O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1 | -0.477121 |
O=C(c1cc2c(cc1F)OC(c1ccccc1F)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1 | -0.30103 |
CO[C@H]1CCCN1C(=O)c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2 | -2.668386 |
O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCC(F)(F)CC1 | -0.30103 |
O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCOCC1 | -0.60206 |
O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCCC1 | -0.69897 |
O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCCCC1 | -0.30103 |
COc1ccc(C2(c3ccc(Cl)cc3Cl)Oc3cc(F)c(C(=O)N4CCCCC4)cc3O2)cc1 | -0.69897 |
O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(F)cc1)O2)N1CCCCC1 | -1.857332 |
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 | -2.748188 |
Cc1ccc(C(=O)NC(C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1 | -3.380211 |
Cc1ccc(C(=O)NC2C(C)CCCC2C)cc1S(=O)(=O)N1CCOCC1 | -2.732394 |
Cc1ccc(C(=O)NC(C(C)(C)C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1 | -2.963788 |
Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 | -2.755875 |
Cc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 | -2.322219 |
Cc1ccc(C(=O)N[C@H]2CC3CC[C@@]2(C)C3(C)C)cc1S(=O)(=O)N1CCOCC1 | -2.322219 |
Cc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 | -2.462398 |
Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1S(=O)(=O)N1CCOCC1 | -2.431364 |
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 | -2.447158 |
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1 | -2.342423 |
CCCCCCN1C(=O)/C(=N\NC(=O)Cc2ccccc2)c2ccccc21 | -2.661813 |
CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21 | -2.938019 |
O=C(Cc1ccccc1)N/N=C1\C(=O)N(CCC2CCCCC2)c2ccccc21 | -3.093001 |
O=C(N/N=C1\C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccccc1 | -2.952114 |
O=C(N/N=C1\C(=O)N(CC2CCCCC2)c2ccccc21)c1ccccc1 | -1.794488 |
CCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21 | -2.497068 |
CCCCCCN1C(=O)/C(=N\NC(=O)c2ccc(OC)cc2)c2ccccc21 | -2.93044 |
CCCCCCN1C(=O)/C(=N\NC(=O)OC(C)(C)C)c2ccccc21 | -2.971786 |
Fc1ccc(-c2noc(CCCCc3ccc4ncccc4c3)n2)c(Cl)c1 | -2.908485 |
Fc1ccc(-c2noc(CCCNc3ccc4ncccc4c3)n2)c(Cl)c1 | -2.672098 |
Fc1ccc(-c2noc(CCCNc3nc4ccc(Cl)cc4s3)n2)c(Cl)c1 | -3.518514 |
CC(C)(C)c1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)no1 | -2.826075 |
N#Cc1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F | -3.113943 |
CC(C)(C)c1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)no1 | -3.20412 |
O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)nc1 | -3.447158 |
CC(C)c1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cc1 | -3.30103 |
O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nnc(N2CCCCC2)s1 | -2.324282 |
O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nc2ccc(OC(F)(F)F)cc2s1 | -3.278754 |
O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ncc(Cl)cc2c1 | -3.361728 |
CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C#N)no3)ccc21 | -2.850646 |
CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C)no3)ccc21 | -3.146128 |
CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4Cl)no3)ccc21 | -3.079181 |
COc1ccc2c(c1)N(CC1CCCCC1)C(=O)/C2=N\NC(=O)c1ccccc1 | -1.786751 |
CCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccc(OC)cc21 | -2.419956 |
CCn1c2ccccc2c2cc(NC(=O)C3(S(=O)(=O)c4ccccc4)CC3)ccc21 | -2.591065 |
Cc1ccccc1-c1nnc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)s1 | -3.217484 |
CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)no1 | -3.283301 |
Cc1ccc(-c2cncc(NC(=O)C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)c2)s1 | -2.513883 |
CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1 | -3.225309 |
CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1 | -3.444045 |
CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl | -3.1959 |
CCc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | -0.991226 |
Cc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1 | -1.908485 |
Cc1c(C2=NC(=S)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | -0.929419 |
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MoleculeACE ChEMBL218 EC50
ChEMBL218 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 Cannabinoid receptor 1 target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 1031 |
| 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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