Cpd. pIC50 (M) Cpd. pIC50 (M)
Obsd. Calculated Eq. Obsd. Calculated Eq.
(7) (8) (9) (10) PLS (7)  (8)  (9) (10) PLS
1 6.37 6.43 6.44 6.42 6.41 6.51 29 7.96 7.63 7.55 7.58 7.65 7.57
2 6.21 6.75 6.76 6.81 6.81 6.95 30 6.74 6.72 6.71 6.73 6.74 7.03
3 7.20 6.90 6.91 6.90 6.90 6.99 31b 6.48 6.50 6.50 6.48 6.48 6.75
4b 7.24 7.51 7.45 7.50 7.54 7.29 32 6.51 6.95 6.96 7.02 7.02 6.53
5 7.51 7.55 7.54 7.49 7.49 7.30 33b 7.62 7.62 7.62 7.56 7.56 7.52
6b 6.74 7.16 7.20 7.16 7.12 7.02 34 7.14 7.29 7.29 7.27 7.28 7.47
7 7.06 7.65 7.64 7.41 7.40 7.36 35 6.85 7.24 7.28 7.24 7.20 7.26
8 7.77 7.36 7.41 7.44 7.41 7.28 36 8.10 7.89 7.80 7.83 7.90 7.55
9 6.61 6.90 6.91 6.78 6.77 7.17 37 8.10 7.79 7.80 7.76 7.76 7.74
10b 5.81 6.91 6.91 6.83 6.83 6.65 38b 7.38 7.47 7.50 7.47 7.44 7.50
11 5.22 6.13 6.13 6.20 6.21 5.92 39 7.51 7.45 7.48 7.46 7.43 7.50
12b 6.34 6.78 6.75 7.09 7.12 6.74 40 8.00 7.98 8.00 7.77 7.74 7.92
13 6.32 5.88 5.89 6.41 6.42 6.25 41b 8.40 7.78 7.79 7.74 7.74 7.73
14 6.54 5.92 5.91 5.65 5.65 6.03 42b 8.05 8.07 8.11 8.48 8.46 8.17
15c - - - - - - 43 7.00 6.81 6.84 6.81 6.78 7.27
16 6.66 6.23 6.22 6.34 6.36 6.19 44 7.54 7.49 7.47 7.51 7.52 7.55
17 7.49 7.29 7.28 7.26 7.28 7.20 45 7.57 7.73 7.75 7.93 7.91 7.75
18b 8.22 7.36 7.36 7.53 7.54 8.08 46 8.52 8.15 8.17 8.24 8.23 8.17
19 7.40 7.96 7.97 8.18 8.18 8.11 47b 8.15 8.20 8.26 8.50 8.46 8.39
20 8.22 8.17 8.18 8.05 8.04 7.92 48 8.22 8.00 7.93 8.00 8.06 7.83
21 7.60 8.27 8.26 8.28 8.28 8.23 49b 7.55 7.42 7.44 7.51 7.50 7.04
22 8.70 8.27 8.27 8.12 8.11 8.27 50 8.70 8.26 8.29 8.65 8.64 8.57
23 8.40 7.84 7.86 7.92 7.91 8.14 51 7.60 7.87 7.83 7.78 7.81 8.05
24 7.00 7.33 7.32 7.27 7.28 6.96 52 8.05 8.33 8.31 8.09 8.10 8.06
25d 5.48 7.43 7.43 7.30 7.31 7.06 53 7.44 7.72 7.73 7.58 7.57 7.31
26 6.96 6.73 6.74 6.69 6.68 6.58 54 8.70 8.47 8.52 8.67 8.64 8.80
27b 6.85 6.94 6.94 6.87 6.86 6.78 55 8.30 8.11 8.14 7.86 7.83 8.31
28 7.12 7.46 7.43 7.51 7.53 7.32              
aSee footnote under Chart 1, bcompounds in test set, ccompound with uncertain activity and not included in the study, doutlier compound in present study
Table 1: Observed and modeled MMP-13 inhibition activity of non-zinc-chelating compounds.