Experimental activity of the synthesized compounds against the predicted activity according to the model equation.
| Compd | Experimental activity (−log IC50) | Predicted activity (−log IC50) | Residual |
|---|---|---|---|
| 5a | 6.482 | 7.043 | −0.561 |
| 5b | 6.665 | 6.662 | 0.003 |
| 5c | 6.453 | 6.671 | −0.218 |
| 6a | 7.254 | 7.176 | 0.078 |
| 6b | 7.191 | 6.970 | 0.221 |
| 8a | 7.478 | 7.298 | 0.18 |
| 8b | 6.810 | 7.109 | −0.299 |
| 8c | 6.396 | 6.381 | 0.015 |
| 9a | 6.992 | 6.836 | 0.156 |
| 9b | 6.761 | 6.734 | 0.027 |
| 9c | 6.507 | 6.432 | 0.075 |
| 12a | 7.389 | 7.375 | 0.014 |
| 12b | 7.044 | 7.297 | −0.253 |
| 12c | 7.526 | 7.346 | 0.180 |
| 13a | 6.985 | 7.004 | −0.019 |
| 13c | 7.337 | 7.209 | 0.128 |
| 13d | 6.315 | 6.224 | 0.091 |
| Olaparib | 7.518 | 7.333 | 0.185 |
| 7aa | 6.886 | 6.947 | −0.061 |
| 7ba | 7.103 | 7.335 | −0.232 |
| 13ba | 7.348 | 7.196 | 0.152 |
a
7a, 7b, and 13b were used for external validation through calculating their predicted activity from the QSAR model constructed using the training set.