Number | structure | IC50.exp | pIC50.exp | pIC50.pred | ||
R1 | R2 | CoMFA | residue | |||
1 | R11 | H | 2.443 | 5.612 | 5.602 | 0.01 |
2 | R11 | 2-Cl | 1.282 | 5.892 | 5.891 | 0.001 |
3* | R11 | 3-Cl | 1.123 | 5.95 | 5.973 | −0.023 |
4 | R11 | 4-Cl | 2.267 | 5.645 | 5.636 | 0.009 |
5 | R11 | 2-Br | 1.68 | 5.775 | 5.769 | 0.006 |
6 | R11 | 3-Br | 1.555 | 5.808 | 5.801 | 0.007 |
7* | R11 | 4-Br | 2.225 | 5.653 | 5.637 | 0.016 |
8 | R11 | 2-CH3 | 1.869 | 5.728 | 5.737 | −0.009 |
9 | R11 | 3-CH3 | 1.418 | 5.848 | 5.844 | 0.004 |
10 | R11 | 4-CH3 | 1.662 | 5.779 | 5.781 | −0.002 |
11 | R11 | 3-CF3 | 3.362 | 5.473 | 5.48 | −0.007 |
12 | R11 | 3-CH3 | 3.681 | 5.434 | 5.43 | 0.004 |
13 | R11 | 4-CH3 | 4.882 | 5.311 | 5.326 | −0.015 |
14 | R11 | 3,5-(Cl)2 | 1.645 | 5.784 | 5.78 | 0.004 |
15 | R11 | 3,5-(CH3)2 | 1.553 | 5.809 | 5.816 | −0.007 |
16* | R12 | 2-Cl | 0.987 | 6.006 | 6.091 | −0.085 |
17 | R12 | 3-Cl | 0.737 | 6.133 | 6.161 | −0.028 |
18 | R12 | 4-Cl | 1.956 | 5.709 | 5.714 | −0.005 |
19 | R12 | 2-CH3 | 0.955 | 6.02 | 6.026 | −0.006 |
20* | R12 | 3-CH3 | 0.597 | 6.224 | 6.195 | 0.029 |
21 | R12 | 4-CH3 | 1.989 | 5.701 | 5.685 | 0.016 |
22 | R12 | 3,5-(Cl)2 | 2.844 | 5.546 | 5.537 | 0.009 |
23 | R12 | 3,4-(CH3)2 | 1.224 | 5.912 | 5.927 | −0.015 |
24 | R12 | 3,5-(CH3)2 | 2.23 | 5.652 | 5.658 | −0.006 |