Table 1. Top 20 compounds based on experimental validation using consensus of DSF and FP.
Compounds are listed in rank order based on the geometric mean of ranks obtained using two complementary experimental assays: the absolute value of Tm change determined by DSF and high-dose degree of inhibition determined by FP. Note that the top three compounds by experimental consensus were identified within the top 10 ceSAR-C consensus ranks. Highlighted in bold are two compounds that induced cell death in an activated T cell death assay, consistent with inhibition of the prosurvival BCL2A1 protein. NA, not applicable.
| ZINC ID | Experimental rank | AutoDock rank | ceSAR-S rank | ceSAR-C rank | FP IC50 (μM) | Ki (μM) |
|---|---|---|---|---|---|---|
| ZINC01717014 | 1 | 67 | 2 | 5 | 146 | 7.39 |
| ZINC05930871 | 2 | 3 | 80 | 10 | 70.1 | 3.55 |
| ZINC04974300 | 3 | 6 | 23 | 6 | 27.3 | 1.38 |
| ZINC04934733 | 4 | 64 | 51 | 75 | >400 | >20.3 |
| ZINC04804154 | 5 | 91 | 57 | 90 | 254 | 12.9 |
| ZINC04803984 | 6 | 102 | 77 | 104 | 31.8 | 1.61 |
| ZINC01679491 | 7 | 44 | 46 | 52 | >400 | >20.3 |
| ZINC01673413 | 8 | 37 | 40 | 41 | 4.5 | 0.23 |
| ZINC04758328 | 9 | 72 | 61 | 82 | 68.9 | 3.49 |
| ZINC01592019 | 10 | 103 | 72 | 100 | 299.4 | 15.2 |
| ZINC01593456 | 11 | 89 | 19 | 48 | 48.5 | 2.46 |
| ZINC05839997 | 12 | 43 | 70 | 70 | >400 | >20.3 |
| ZINC01650974 | 13 | 100 | 25 | 62 | 28.3 | 1.43 |
| ZINC01600320 | 14 | 22 | 14 | 12 | 21.3 | 1.08 |
| ZINC03194765 | 15 | 79 | 10 | 25 | 55.4 | 2.81 |
| ZINC04366919 | 16 | 29 | 78 | 56 | 103 | 5.22 |
| ZINC04409853 | 17 | 63 | 49 | 71 | 387 | 19.6 |
| ZINC05840007 | 18 | 53 | 76 | 79 | 49.1 | 2.49 |
| ZINC04367231 | 19 | 87 | 63 | 91 | NA | NA |
| ZINC00344612 | 20 | 31 | 45 | 39 | >400 | >20.3 |