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 |