Table 1.
Compound | ZINC ID | NMR Rank |
Ensm- Avg Rank |
Weighted Ensm- Avg Rank |
Ensm- Best Rank |
IC50 (µM) |
---|---|---|---|---|---|---|
1 | 406572 | 77 | 27 | 24 | 9 | 47.2 ± 5.9 |
2 | 33733644a | 145 | 8 | 4 | 13 | 98.9 ± 7.7 |
3 | 46093796 | 158 | 18 | 7 | 8 | 114 ± 13 |
4 | 41495051 | 468 | 4 | 10 | 19 | 132 ± 21 |
5 | 28294435b | 124 | 7 | 8 | 47 | 189 ± 31 |
6 | 6538309 | 440 | 16 | 26 | 11 | 256 ± 21 |
7 | 6598689 | 148 | 19 | 12 | 77 | 276 ± 20 |
8 | 13610765 | 161 | 11 | 35 | 26 | 368 ± 29 |
Ensm-Avg refers to Ensemble-Average; Weighted Ensm-Avg refers to Population-weighted Ensemble-Average; Ensm-Best refers to Ensemble-Best;
ZINC33733644 identified in the virtual screen was not available for purchase and was deemed too technically difficult to synthesize in house. Therefore, its close analog ChemBridge 7253325 was tested instead;
ZINC28294435 identified in the virtual screen was not available for purchase and was deemed too technically difficult to synthesize in house. Therefore, its close analog ChemBridge 5303268 was tested instead.