TABLE 3

Observed and predicted IC50 values for CP-320626-related analogs tested as inhibitors of CYP51 and fast-fit to the Catalyst CYP51 pharmacophore

Structures for molecules are provided in the supplemental table.


CP-320626-Related Molecules

Observed in Vitro IC50a

Predicted Catalyst Fast-Fit IC50a
μM
1 6 43
2 22 91
3 >30 72
4 >30 79
5 3.5 0.91
6 >10 91
7 >10 6
8 >10 90
9 >10 90
10 >10 97
11 >10 52
12 >10 5.8
13 >10 92
14 >10 30
15 >10 91
16 20 91
17 50 95
18 >30 95
19 >30 90
20 14 92
21 5 5.2
22 >30 79
23 >30 42
24 >30 90
25 >10 95
26 >10 93
27 >10 60
28 >10 93
29 >10 91
30 >10 91
31 >10 63
32 >10 39
33 >10 14
34 >10 92
35 1.2 4.8
36 5.7 8.1
37 6.0 43
38 28 1.9
39 >200 1.9
40 >10 26
41 >10 120
42 >10 170
43 >10 29
44 >10 0.46
45 >10 0.51
46 >30 0.39
47 >30 0.41
48
0.7
0.43
  • a Experimental data are the average of triplicate determinations.