Table 1. Compound Data Sets.
| ChEMBL ID | target | code | #Highly potent CPDsa |
|---|---|---|---|
| CHEMBL204 | thrombin | Thr. | 514 |
| CHEMBL1862 | tyrosine kinase ABL1 | ABL1 | 515 |
| CHEMBL237 | κ-opioid receptor | Kop. | 1425 |
| CHEMBL2498 | PI3-kinase p110-α subunit | PI3 | 812 |
| CHEMBL5701 | G protein-coupled receptor 44 | GPCR44 | 686 |
| CHEMBL1795139 | transmembrane protease serine 6 | TPS6 | 21 |
Highly potent CPDs: compounds exhibiting pKi values greater than or equal to 6.0 except for TPS6 (5.0).