Table 2.
Effect of the substituent at the 2-amino group of the thiazole moiety on measured and predicted inhibitory activity in (a) amines and amides; (b) Influence of size and hydrophobicity of terminal substituents on inhibitory activity. nrSc—negative rerank Score estimated by Molegro Virtual Docker (MVD).
| Code | Core Structure | EC50 (µM) | nrSc | ||||
|---|---|---|---|---|---|---|---|
| W495 |  |
51 ± 2 | 86 | ||||
| (a) | |||||||
| Code | Amines | EC50 (µM) | nrSc | Code | Amides | EC50 (µM) | nrSc |
| W366 |  |
33 ± 1 | - | W547 |  |
3.2 ± 0.6 | 102 |
| W538 |  |
5.6 ± 1.4 | - | W577 |  |
3.5 ± 0.5 | - |
| W533 |  |
6.2 ± 0.2 | - | W630 |  |
1.1 ± 0.1 | 114 |
| W534 |  |
25 ± 1 | - | W687 |  |
1.4 ± 0.1 | - |
| W688 |  |
60 ± 2 | - | W695 |  |
15 ± 1 | - |
| W694 |  |
16 ± 1 | 93 | W548 |  |
4.6 ± 0.2 | - |
| W367 |  |
10 ± 1 | - | W498 |  |
2.5 ± 0.1 | - |
| W693 |  |
5.7 ± 0.2 | - | W619 |  |
1.6 ± 0.4 | - |
| (b) | |||||||
| Code | R | EC50 (µM) | nrSc | Code | R | EC50 (µM) | nrSc |
| W688 |  |
60 ± 2 | - | W692 |  |
6.9 ± 0.2 | - |
| W669 |  |
81 ± 5 | W680 |  |
3.2 ± 0.2 | - | |
| W619 |  |
1.6 ± 0.4 | - | W696 |  |
6.5 ± 0.2 | - |
| W542 |  |
9.8 ± 0.3 | 105 | W693 |  |
5.7 ± 0.2 | - |
| W367 |  |
11 ± 1 | - | W496 |  |
140 ± 6 | 86 |
| W537 |  |
160 ± 2 | - | ||||
| W529 |  |
2.6 ± 0.1 | - | W570 |  |
3.5 ± 0.1 | 115 |