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Set of molecules from the ChEMBL databases for each enzyme selected in the study.
| Database | Active molecules | Inactive molecules | Total |
|---|---|---|---|
| JNK-3 | 580 (pIC50 ≥ 6.0) | 642 (pIC50 < 6.0) | 1.222 |
| PTP1B | 1.446 (pIC50 ≥ 5.0) | 1.354 (pIC50 < 5.0) | 2.800 |
| NFR2 | 163 (activity) | 85 (no activity) | 248 |
| NOX1 | 85 (pIC50 ≥ 4.75) | 60 (pIC50 < 4.75) | 145 |
| PDE5 | 873 (pIC50 ≥ 7.0) | 869 (pIC50 < 7.0) | 1742 |
| COX2 | 2.018 (pIC50 ≥ 5.50) | 1.702 (pIC50 < 5.50) | 3.720 |
| iNOS | 396 (pIC50 ≥ 5.50) | 367 (pIC50 < 5.50) | 763 |
