Table 5 Top potential CYP2B6 and CYP2C8 inhibitor drugs based on the highest composite score
CYP2B6 potential inhibitors | ||||||
|---|---|---|---|---|---|---|
No. | DrugBank ID | CHEMBL ID | Drug's name | Probability score | Maximum Tanimoto’s similarity | Composite score (0.7 prob + 0.3 max. Tanimoto’s sim.) |
1 | DB06290 | CHEMBL501849 | Simeprevir | 0.979 | 0.928 | 0.964 |
2 | DB11633 | CHEMBL409153 | Isavuconazole | 1.000 | 0.868 | 0.960 |
3 | DB00377 | CHEMBL1189679 | Palonosetron | 0.997 | 0.792 | 0.935 |
4 | DB11340 | – | Ubiquinol | 1.000 | 0.780 | 0.934 |
5 | DB00758 | CHEMBL1771 | Clopidogrel | 0.984 | 0.771 | 0.920 |
6 | DB11254 | CHEMBL443605 | Hexylresorcinol | 0.999 | 0.730 | 0.919 |
7 | DB14120 | CHEMBL3961037 | Phenylethyl resorcinol | 0.999 | 0.727 | 0.918 |
8 | DB00735 | CHEMBL626 | Naftifine | 0.992 | 0.724 | 0.912 |
9 | DB05239 | CHEMBL2146883 | Cobimetinib | 1.000 | 0.700 | 0.910 |
10 | DB12612 | CHEMBL3707247 | Ozanimod | 1.000 | 0.694 | 0.964 |
CYP2C8 potential inhibitors | ||||||
|---|---|---|---|---|---|---|
No. | DrugBank ID | CHEMBL ID | Drug's name | Probability score | Maximum Tanimoto’s similarity | Composite score (0.7 prob + 0.3 max. Tanimoto’s sim.) |
1 | DB00528 | CHEMBL250270 | Lercanidipine | 0.998 | 0.912 | 0.972 |
2 | DB09238 | CHEMBL1085699 | Manidipine | 0.988 | 0.910 | 0.965 |
3 | DB14086 | CHEMBL311498 | Cianidanol | 0.971 | 0.875 | 0.942 |
4 | DB13946 | CHEMBL2107067 | Testosterone undecanoate | 1.000 | 0.783 | 0.935 |
5 | DB11340 | – | Ubiquinol | 1.000 | 0.780 | 0.934 |
6 | DB13944 | CHEMBL1200335 | Testosterone enanthate | 0.999 | 0.783 | 0.934 |
7 | DB14989 | CHEMBL3948730 | Umbralisib | 1.000 | 0.746 | 0.924 |
8 | DB13943 | CHEMBL1201101 | Testosterone cypionate | 1.000 | 0.739 | 0.922 |
9 | DB14914 | CHEMBL3545253 | Flortaucipir F-18 | 0.999 | 0.727 | 0.918 |
10 | DB12364 | CHEMBL512351 | Betrixaban | 0.999 | 0.714 | 0.972 |