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. 2021 Nov 25;12:764351. doi: 10.3389/fphar.2021.764351

TABLE 1.

Structure and corresponding activity data of reported PGAM1 inhibitors.

Number R1 R2 R3 R4 R5 R6 X IC50 (μM) pIC50
1 graphic file with name fphar-12-764351-fx1.jpg H OH H H H O 10.10 5.00
2 graphic file with name fphar-12-764351-fx2.jpg H OH H H H O 13.20 4.88
3 a graphic file with name fphar-12-764351-fx3.jpg H OH H H H O 6.40 5.19
4 graphic file with name fphar-12-764351-fx4.jpg H OH H H H O 10.2 4.99
5 graphic file with name fphar-12-764351-fx5.jpg H OH H H H O 8.40 5.08
6 graphic file with name fphar-12-764351-fx6.jpg H OH H H H O 5.90 5.23
7 graphic file with name fphar-12-764351-fx7.jpg H OH H H H O 5.50 5.26
8 graphic file with name fphar-12-764351-fx8.jpg H OH H H H O 6.00 5.22
9 a graphic file with name fphar-12-764351-fx9.jpg H H H H H O 14.3 4.84
10 graphic file with name fphar-12-764351-fx10.jpg H H H H -OCH3 O 6.50 5.19
11 a graphic file with name fphar-12-764351-fx11.jpg H H H H -CH3 O 8.60 5.07
12 graphic file with name fphar-12-764351-fx12.jpg H H -OCH3 H H O 4.60 5.34
13 graphic file with name fphar-12-764351-fx13.jpg H H -CH3 H H O 8.00 5.10
14 graphic file with name fphar-12-764351-fx14.jpg H H Cl H H O 3.50 5.46
15 graphic file with name fphar-12-764351-fx15.jpg H H F H H O 13.7 4.86
16 graphic file with name fphar-12-764351-fx16.jpg H H -NO2 H H O 2.10 5.68
17 graphic file with name fphar-12-764351-fx17.jpg H H OH H H O 6.40 5.19
18 graphic file with name fphar-12-764351-fx18.jpg H H −COOCH3 H H O 2.70 5.57
19 -CH3 OH H H H H -C=O 5.37 5.27
20 graphic file with name fphar-12-764351-fx20.jpg OH H H H H -C=O 2.05 5.69
21 graphic file with name fphar-12-764351-fx21.jpg OH H H H H -C=O 1.75 5.76
22 graphic file with name fphar-12-764351-fx21.jpg OH H H H H -C=O 1.50 5.82
23 a graphic file with name fphar-12-764351-fx23.jpg OH H H H H -C=O 0.36 6.44
24 graphic file with name fphar-12-764351-fx24.jpg OH H H H H -C=O 0.84 6.08
25 graphic file with name fphar-12-764351-fx25.jpg OH H H H H -C=O 0.55 6.26
26 graphic file with name fphar-12-764351-fx26.jpg OH H H H H -C=O 0.48 6.32
27 graphic file with name fphar-12-764351-fx27.jpg OH H H H H -C=O 2.81 5.55
28 graphic file with name fphar-12-764351-fx28.jpg OH H H H H -C=O 2.86 5.54
29 graphic file with name fphar-12-764351-fx29.jpg OH H H H H -C=O 0.63 6.20
30 graphic file with name fphar-12-764351-fx30.jpg OH H H H H -C=O 0.55 6.26
31 graphic file with name fphar-12-764351-fx31.jpg OH H H H H -C=O 0.49 6.31
32 a graphic file with name fphar-12-764351-fx32.jpg OH H H H H -C=O 0.19 6.72
33 a graphic file with name fphar-12-764351-fx33.jpg OH H H H H -C=O 1.29 5.89
34 graphic file with name fphar-12-764351-fx34.jpg OH H H H H -C=O 2.05 5.69
35 graphic file with name fphar-12-764351-fx35.jpg OH H H H H -C=O 0.097 7.01
36 graphic file with name fphar-12-764351-fx36.jpg OH H H H H -C=O 0.25 6.60
37 a graphic file with name fphar-12-764351-fx37.jpg OH H H H H -C=O 0.26 6.59
38 graphic file with name fphar-12-764351-fx38.jpg OH H H H H -C=O 0.14 6.85
39 graphic file with name fphar-12-764351-fx39.jpg OH H H H H -C=O 0.33 6.48
40 graphic file with name fphar-12-764351-fx40.jpg OH H H H H -C=O 2.60 5.59
41 graphic file with name fphar-12-764351-fx41.jpg OH H H H H -C=O 0.54 6.27
42 graphic file with name fphar-12-764351-fx42.jpg OH H H H H -C=O 0.90 6.05
43 graphic file with name fphar-12-764351-fx43.jpg OH H H H H -C=O 0.47 6.33
44 graphic file with name fphar-12-764351-fx44.jpg OH H H H H -C=O 2.20 5.66
45 a graphic file with name fphar-12-764351-fx45.jpg OH H H H H -C=O 0.61 6.21
46 graphic file with name fphar-12-764351-fx46.jpg OH H H H H -C=O 0.54 6.27
47 graphic file with name fphar-12-764351-fx47.jpg OH H H H H -C=O 0.79 6.10
48 a graphic file with name fphar-12-764351-fx48.jpg OH H H H H -C=O 0.89 6.05
49 graphic file with name fphar-12-764351-fx49.jpg OH H H H H -C=O 0.27 6.57
50 graphic file with name fphar-12-764351-fx50.jpg OH H H H H -C=O 0.28 6.55
51 graphic file with name fphar-12-764351-fx51.jpg OH H H H H -C=O 0.89 6.05
52 graphic file with name fphar-12-764351-fx52.jpg OH H H H H -C=O 0.90 6.05
53 graphic file with name fphar-12-764351-fx53.jpg OH H H H H -C=O 0.26 6.59
54 graphic file with name fphar-12-764351-fx54.jpg OH H H H H -C=O 0.20 6.70
55 graphic file with name fphar-12-764351-fx55.jpg OH H H H H -C=O 0.35 6.46
56 graphic file with name fphar-12-764351-fx56.jpg OH H H H H -C=O 0.47 6.33
57 graphic file with name fphar-12-764351-fx57.jpg OH H H H H -C=O 0.26 6.59
58 graphic file with name fphar-12-764351-fx58.jpg -OCH3 H H H H -C=O 2.92 5.53
59 graphic file with name fphar-12-764351-fx59.jpg graphic file with name fphar-12-764351-fx60.jpg H H H H -C=O 2.00 5.70
60 graphic file with name fphar-12-764351-fx61.jpg OH OH H H H O 2.80 5.55
61 graphic file with name fphar-12-764351-fx62.jpg OH OH H H H O 7.20 5.14
62 graphic file with name fphar-12-764351-fx63.jpg OH OH H H H O 1.90 5.72
63 graphic file with name fphar-12-764351-fx64.jpg OH OH H H H O 3.50 5.46
64 graphic file with name fphar-12-764351-fx65.jpg OH OH H H H O 6.30 5.20
65 a graphic file with name fphar-12-764351-fx66.jpg OH OH H H H O 5.80 5.24
66 graphic file with name fphar-12-764351-fx67.jpg OH OH H H H O 5.50 5.26
67 graphic file with name fphar-12-764351-fx68.jpg OH OH H H H O 3.60 5.44
68 a graphic file with name fphar-12-764351-fx69.jpg OH OH H H H O 2.90 5.54
69 a graphic file with name fphar-12-764351-fx70.jpg OH OH H H H O 1.90 5.72
70 a graphic file with name fphar-12-764351-fx71.jpg OH OH H H H O 4.20 5.38
71 a graphic file with name fphar-12-764351-fx72.jpg OH OH H H H O 2.10 5.68
72 graphic file with name fphar-12-764351-fx73.jpg OH OH H H H O 1.70 5.77
73 graphic file with name fphar-12-764351-fx74.jpg OH OH H H H O 1.60 5.80
74 graphic file with name fphar-12-764351-fx75.jpg OH OH H H H O 1.20 5.92
75 graphic file with name fphar-12-764351-fx76.jpg OH OH H H H O 2.60 5.59
76 a graphic file with name fphar-12-764351-fx77.jpg OH OH H H H O 0.50 6.30
77 a graphic file with name fphar-12-764351-fx78.jpg OH OH H H H O 2.70 5.57
78 graphic file with name fphar-12-764351-fx79.jpg OH OH H H H O 1.00 6.00
a

Test set for the validation of the 3D-QSAR model.