Compounds | R | X | Experimental activities (IC50) | Calculated activities (pIC50) |
---|---|---|---|---|
1 | H | O | 55.2 | 4.26 |
2 | – | O | 84.5 | 4.07 |
3 | – | S | 57.4 | 4.24 |
4 | – | CH2 | 86.8 | 4.06 |
5 | – | O | 73.4 | 4.13 |
6 | – | S | 65.0 | 4.19 |
7 | – | CH2 | 78.1 | 4.11 |
8 | – | O | 80.7 | 4.09 |
9 | – | S | 56.5 | 4.25 |
10 | – | CH2 | 71.7 | 4.14 |
11 | H | O | 71.8 | 4.14 |
12 | H | CH2 | 45.1 | 4.35 |
13 | Me | O | 51.3 | 4.29 |
14 | Me | S | 61.3 | 4.21 |
15 | Cl | CH2 | 21.3 | 4.67 |
16 | Cl | O | 61.6 | 4.21 |
17 | Cl | S | 62.7 | 4.20 |
18 | Cl | CH2 | 52.1 | 4.28 |
19 | – | O | 77.1 | 4.11 |
20 | – | S | 78.3 | 4.11 |
21 | – | CH2 | 53.1 | 4.24 |
22 | – | O | 69.7 | 4.16 |
23 | – | S | 36.0 | 4.44 |
24 | – | CH2 | 53.1 | 4.27 |
25 | – | 88.0 | 4.06 | |
26 | – | 88.0 | 4.06 | |
27 | – | 64.6 | 4.19 | |
28 | – | 69.7 | 4.16 | |
29 | – | 62.0 | 4.21 | |
30 | – | 16.9 | 4.77 |