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. 2013 Nov 8;18(11):13870–13885. doi: 10.3390/molecules181113870

Table 1.

Observed activities (Obs.pI50), predicted activities (Pred.pI50) and docking scores of the Mtb inhibitory activities of nitroimidazoles.

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.