Inhibition of calcein accumulation predictions using pharmacophore models
| Molecule | ObservedKI Calcein Accumulation Model | Predicted IC50 | |
|---|---|---|---|
| Digoxin Transport Model | Vinblastine Binding Model | ||
| μM | μM | ||
| Ergometrine | 115.5 | 8.3 | 8.3 |
| Troleandomycin | 483.3 | 11 | 1700 |
| Amiodarone | 5.78 | 0.44 | 0.33 |
| Clotrimazole | 44 | 74 | 10 |
| Erythromycin | 1000 | 7.9 | 1700 |
| Fluconazole | 1000 | 230 | 8.4 |
| Ketoconazole | 24.9 | 6.7 | 2.6 |
| Miconazole | 55.5 | 8.4 | 0.31 |
| Reserpine | 12.2 | 1.1 | 8.3 |
| Dihydroergotamine | 1000 | 1.6 | 3.8 |
| Ergocornine | 105.2 | 0.64 | 8.6 |
| Ergocristine | 42.8 | 0.58 | 8.4 |
| Ergotamine | 98.9 | 1.2 | 8.3 |
| Bromocriptine | 2.81 | 3.5 | 8.4 |
| Ergocryptine | 12.2 | 1.9 | 8.4 |
| Dihydroergocristine | 511 | 0.95 | 8.3 |
| Dihydroergocryptine | 360.5 | 0.36 | 8.4 |
| Cyclosporin | 4.66 | 0.9 | 1700 |