Inhibition of verapamil binding (Neuhoff et al., 2000) predicted using previously generated pharmacophore models
| Molecule | Observed IC50 | Predicted IC50 | Predicted Ki | ||
|---|---|---|---|---|---|
| Digoxin Transport Model | Vinblastine Binding Model | Vinblastine Accumulation Model | Calcein Accumulation Model | ||
| μM | μM | ||||
| 4-Hydroxycarvedilol | 127.86 | 34 | 8.3 | 30 | 81 |
| 5-Hydroxycarvedilol | 188.3 | 19 | 8.4 | 24 | 55 |
| Acebutolol | 2792 | 340 | 8.4 | 700 | 410 |
| Carvedilol | 13.73 | 37 | 8.4 | 11 | 78 |
| Desmethylcarvedilol | 97.6 | 34 | 8.4 | 25 | 79 |
| Diacetolol | 3520 | 7700 | 1700 | 890 | 420 |
| Dilevalol | 1185 | 4500 | 9 | 57 | 410 |
| Gallopamil | 1.63 | 6.8 | 5.6 | 1 | 11 |
| Labetalol | 2194 | 5200 | 8.4 | 62 | 400 |
| Norgallopamil | 5.46 | 21 | 8.4 | 0.95 | 11 |
| Norverapamil | 4.24 | 8.3 | 4.1 | 2.9 | 35 |
| Omeprazole | 89 | 26 | 8.3 | 10 | 22 |
| Propranolol | 573 | 250 | 1700 | 90 | 410 |
| Talinolol | 2271 | 1100 | 8.7 | 890 | 410 |
| Verapamil | 1.48 | –1-a | –1-a | 0.84 | 7.9 |
| Tiapamil | 12.02 | 6.3 | 8.4 | 1.5 | 130 |
↵1-a Molecule in the training set.