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. Author manuscript; available in PMC: 2017 Jul 25.
Published in final edited form as: J Chem Inf Model. 2016 Jun 16;56(7):1357–1372. doi: 10.1021/acs.jcim.6b00055

Table 1.

Chemical structures and corresponding IC50 and pIC50 experimental values of SmTGR inhibitors.

Cpd Structure R X IC50 (µM) pIC50
1 graphic file with name nihms842784t1.jpg CN - 6.30 5.20
2 CH3 - 50.1 4.30
3 CH2OH - 11.2 4.95
4a CHO - 0.11 6.95
5 COOH - 0.63 6.20
6a CONH2 - 17.7 4.75
7 graphic file with name nihms842784t2.jpg 3-NO2 - 2.23 5.65
8 3-CF3 - 2.51 5.60
9 3-Br, 4-F - 2.81 5.55
10* 3-Br - 2.81 5.55
11 3-Cl - 3.54 5.45
12 4-Br - 3.54 5.45
13* 4-Cl - 4.07 5.39
14 4-CF3 - 7.07 5.15
15 3-OH - 7.07 5.15
16* 4-F - 7.94 5.10
17 2-OMe - 7.94 5.10
18 3,4,5-OMe - 8.91 5.05
19* 3-OMe - 8.91 5.05
20 4-OMe - 10.0 5.00
21 4-Me - 11.2 4.95
22 4-Ph - 15.8 4.80
23 4-OH - 18.1 4.74
24 graphic file with name nihms842784t3.jpg - - 0.04 7.39
25* graphic file with name nihms842784t4.jpg O - 2.81 5.55
26 S - 3.54 5.45
27 graphic file with name nihms842784t5.jpg - - 0.063 7.20
28 graphic file with name nihms842784t6.jpg - 1,3-Ph 3.54 5.45
29 - 1,4-Ph 1.00 6.00
30 - 5-F-1,3-Ph 0.47 6.32
31 - 2,5-tiophene 0.40 6.39
32* - 2,4-tiophene 0.35 6.45
33 graphic file with name nihms842784t7.jpg - - 0.038 7.42
34 graphic file with name nihms842784t8.jpg - - 1.28 5.89
35* graphic file with name nihms842784t9.jpg - - 0.10 6.98

Cpd=compound

*

Test set compounds

a

outliers.