Inhibition of digoxin transport predictions using pharmacophore models
| Molecule | Observed IC50 Digoxin Transport Model | Predicted IC50 Vinblastine Binding Model | Predicted KI | |
|---|---|---|---|---|
| Vinblastine Accumulation Model | Calcein Accumulation Model | |||
| μM | ||||
| Caffeine | >100 | 1,700 | 1,200 | 19,000 |
| S-Mephenytoin | >100 | 70 | 960 | 410 |
| Tolbutamide | >100 | 8.9 | 9.9 | 410 |
| Chlorzoxazone | >100 | 1,700 | 36 | 25,000 |
| Morphine | >100 | 660 | 220 | 770 |
| Alfentanil1-a | 112 | 8.4 | 35 | 400 |
| Debrisoquine | >100 | 1,700 | 82 | 4,500 |
| Sufentanil1-a | 4.2 | 0.78 | 40 | 400 |
| Fexofenadine | >100 | 0.22 | 3.5 | 25 |
| Fentanyl1-a | 6.5 | 0.57 | 60 | 400 |
| Loperamide1-a | 2.7 | 2.1 | 2.7 | 85 |
| CP 69042 | 2.3 | 6.1 | 25 | 49 |
| Indinavir | 44 | 4.4 | 27 | 28 |
| Quinidine1-b | 2.2 | 8.3 | 29 | 180 |
| Nelfinavir | 1.4 | 2.6 | 37 | 360 |
| Saquinavir | 6.5 | 3.4 | 3.7 | 33 |
| Verapamil1-b | 2.1 | — 1-c | 0.84 | 7.9 |
| Mibefradil | 1.2 | 8.3 | 11 | 400 |
| Ketoconazole | 1.2 | 1.7 | — 1-c | — 1-c |
| CP 123791-b | 0.7 | 0.37 | 22 | 19 |
| CP 1474781-b | 0.14 | 0.26 | 32 | 69 |
| CP 1147691-b | 0.3 | 0.12 | 15 | 7 |
| CP 1172271-b | 0.074 | 0.32 | 31 | 150 |
| CP 1015561-b | 0.6 | 0.24 | 2.7 | 8.5 |
| LY335979 | 0.024 | — 1-c | 29 | 400 |
| CP 1144161-b | 0.036 | 0.72 | 1.3 | 10 |
| CP 1003561-b | 0.114 | 0.45 | 1.4 | 4.3 |