Table 1.
No. | R1 | R2 | R3 | Obs.pI50 a | Pred.pI50 b | Dev. c | DS d |
---|---|---|---|---|---|---|---|
1 | 2,4-Cl | H | 3.98 | 4.013 | −0.033 | −7.1 | |
2 f | 2,4-Cl | Br | 5.28 | 4.710 | 0.570 | −7.3 | |
3 f | 2,4-F | H | 3.02 | 4.164 | −1.144 | −7.2 | |
4 | 2,4-F | Br | 3.74 | 3.749 | −0.009 | −7.6 | |
5 | 4-F | Br | 3.41 | 3.381 | 0.029 | −7.6 | |
6 f | 4-Cl | Br | 3.73 | 3.663 | 0.067 | −7.5 | |
7 | 4-NO2 | Br | 3.75 | 3.772 | −0.022 | −7.1 | |
8 | H | Br | 3.99 | 3.950 | 0.040 | −7.2 | |
9 f | 2,4-CH3 | Br | 3.42 | 3.980 | −0.560 | −7.7 | |
10 e | 2,4-Cl | O | 5.82 | 5.886 | −0.066 | −7.3 | |
11 e | 2,4-Cl | O | 4.87 | 4.776 | 0.094 | −7.3 | |
12 | 4-F | O | 4.24 | 4.266 | −0.026 | −7.6 | |
13 | 4-Cl | O | 4.27 | 4.362 | −0.092 | −7.1 | |
14 | 4-NO2 | O | 4.29 | 4.281 | 0.009 | −7.3 | |
15 e | 4-Phenyl | O | 5.83 | 5.784 | 0.046 | −7.2 | |
16 f | 2,4-Cl | S | 4.34 | 5.380 | −1.040 | −6.9 | |
17 e | H | O | 4.52 | 4.447 | 0.073 | −7.4 | |
18 | 2,4-CH3 | O | 4.39 | 4.429 | −0.039 | −7.2 | |
19 e | 2,4-F | 4-Cl | 4.42 | 4.403 | 0.017 | −7.0 | |
20 | 2,4-F | 4-F | 4.10 | 4.121 | −0.021 | −8.2 | |
21 f,g | 6.44 | 6.020 | 0.420 | −7.6 |
a Observed inhibitory activity value; b Predicted inhibitory activity value; c difference between the observed inhibitory activity and the predicted inhibitory activity; d Docking score(kcal/mol); e Template; f Test set; g PA-824.