Table 2.
Summary of structure and properties of lead compounds identified in in silico screening.
| Structure | Compound | IC50 ± SD (µM) | Specificity Ratio | CC50 ± SD (µM) | EC50 ± SD (µM) | SI |
|---|---|---|---|---|---|---|
|
AN-329/40863801 | 5.2 ± 1.4 | 1.4 | >100 | >50 | NA |
|
1111684 | 5.2 ± 0.6 | 1.1 | 36.4 ± 1.5 | 9.9 ± 1.1 | 3.7 |
|
6052346 | 8.6 ± 1.6 | 3.4 | >100 | >50 | NA |
|
JFD02946 | 11.9 ± 1.1 | 4.6 | >100 | >50 | NA |
|
JFD02943 | 21.9 ± 3.5 | 10.2 | >100 | >50 | NA |
|
1668356 | 22.1 ± 4.1 | 21.3 | — | — | — |
|
AK-968/15362127 | 32.0 ± 4.6 | 3.9 | — | — | — |
|
1679857 | 34.8 ± 1.1 | 17.3 | — | — | — |
|
3462808 | 36.2 ± 2.3 | 4.0 | — | — | — |
IC50 values were determined as per Fig. 6; CC50 (concentration yielding 50% cytotoxicity) and EC50 (concentration yielding 50% inhibition of viral infection) were determined as per Fig. 10. Specificity ratio is the ratio of inhibition of IMPα/β1:C binding compared to inhibition of IMPα/β1:T-ag binding (AlphaScreen results as per Fig. 6). SI: Selective index, calculated as CC50/EC50.