Inhibition of vinblastine binding predictions using pharmacophore models
| Molecule | Observed IC50 Vinblastine Binding Model | Predicted IC50 Digoxin Transport Model | Predicted KI | |
|---|---|---|---|---|
| Vinblastine Accumulation Model | Calcein Accumulation Model | |||
| μM | μM | |||
| Verapamil | 22.6 | — 3-a | 0.84 | 7.9 |
| Vinblastine | 6 | 6.3 | 26 | 280 |
| Vincristine | 15 | 9.4 | 62 | 410 |
| Actinomycin D | 17 | 0.46 | 9.1 | 5 |
| Etoposide | 6 | 6.8 | 22 | 230 |
| Paclitaxel | 24 | 32 | 45 | 410 |
| LY311306 | 1 | 0.74 | 19 | 19 |
| Mitomycin C | >400 | 220 | 930 | 700 |
| Doxorubicn | 72 | 6.8 | 37 | 400 |
| Colchicine | 89 | 7.3 | 35 | 1000 |
| TMBY (LY209662) | 3.2 | 1 | 1.1 | 56 |
| LY292540 | 4 | 0.62 | 14 | 15 |
| LY296097 | 1.5 | 0.48 | 2.8 | 11 |
| GF 120918 | 0.009 | 0.49 | 1.1 | 10 |
| LY335984 | 0.053 | 0.31 | 27 | 33 |
| LY350344 | 0.12 | 0.99 | 40 | 400 |
| LY335977 | 0.29 | 0.84 | 36 | 400 |
| LY335981 | 0.33 | 2.2 | 32 | 400 |
| LY335980 | 0.25 | 1.4 | 25 | 400 |
| LY335979 | 0.059 | — 3-a | 29 | 400 |
| LY335983 | 0.12 | 0.51 | 40 | 400 |
↵3-a Molecule in the training set.