Table 1.

Accession ID, binding affinity, experimental and predicted PIC₅₀ of 3C-like protease inhibitors.

Comp. No	CHEMBL Accession ID	BA (kcal mol−1)	Exp. PIC50	Pred. PIC50
1a	CHEMBL45830	−7.0	4.32	4.51
2	CHEMBL118596	−7.2	4.30	4.35
3	CHEMBL358279	−8.5	6.43	5.96
4	CHEMBL348660	−7.7	4.9	5.36
5	CHEMBL148483	−6.1	4.15	4.04
6	CHEMBL1518673	−7.1	4.48	4.32
7	CHEMBL363535	−8.1	4.83	5.10
8	CHEMBL187266	−7.5	4.44	4.62
9	CHEMBL188487	−7.8	5.03	5.20
10	CHEMBL426082	−8.0	4.88	5.44
11	CHEMBL365134	−7.9	6.01	5.54
12	CHEMBL187579	−8.6	5.14	4.88
13	CHEMBL185698	−7.7	4.87	5.15
14	CHEMBL187598	−8.0	5.32	5.76
15a	CHEMBL188983	−7.9	4.63	5.39
16	CHEMBL187717	−8.6	5.70	5.32
17a	CHEMBL365469	−7.9	4.95	5.43
18	CHEMBL190743	−7.6	6.02	5.90
19	CHEMBL370923	−8.4	4.76	4.53
20	CHEMBL191575	−7.9	4.90	5.19
21	CHEMBL194398	−10.3	4.35	4.11
22	CHEMBL196635	−9.6	4.15	4.05
23a	CHEMBL377150	−9.8	5.00	4.73
24	CHEMBL210092	−8.6	4.96	4.62
25a	CHEMBL210525	−6.7	4.6	4.96
26	CHEMBL379727	−6.8	4.72	4.97
27	CHEMBL209227	−8.0	4.85	4.95
28	CHEMBL210497	−8.9	4.40	4.54
29	CHEMBL210632	−8.5	4.22	3.96
30	CHEMBL207207	−7.6	4.00	4.32
31	CHEMBL208763	−9.5	4.82	4.73
32a	CHEMBL208584	−6.7	4.52	3.87
33	CHEMBL208732	−8.7	5.52	5.46
34a	CHEMBL209287	−5.4	4.18	3.22
35a	CHEMBL383725	−8.0	5.96	5.33
36a	CHEMBL210612	−7.7	4.4	4.61
37	CHEMBL380470	−8.4	4.35	4.46
38a	CHEMBL210487	−8.9	4.22	3.83
39	CHEMBL378674	−8.2	4.92	5.28
40a	CHEMBL210097	−9.5	4.82	5.88
41	CHEMBL209667	−8.9	4.82	4.69
42	CHEMBL212218	−9.2	6.52	6.23
43	CHEMBL427404	−7.7	5.30	5.24
44	CHEMBL212190	−7.6	5.00	4.84
45	CHEMBL211969	−8.2	4.89	4.58
46a	CHEMBL378700	−7.3	4.82	3.71
47a	CHEMBL212019	−6.6	4.80	4.09
48	CHEMBL212399	−7.2	4.74	4.54
49a	CHEMBL384739	−7.2	4.82	5.14
50	CHEMBL215732	−8.2	4.8	5.06
51	CHEMBL215733	−6.5	4.74	5.07
52	CHEMBL375130	−6.8	4.7	4.75
53	CHEMBL214372	−5.3	4.4	4.44
54	CHEMBL212240	−7.3	4.8	4.47
55a	CHEMBL377253	−7.7	4.8	4.28
56	CHEMBL215397	−7.3	4.6	4.59
57	CHEMBL378342	−10.0	4.49	4.18
58	CHEMBL379642	−6.8	5.52	5.53
59	CHEMBL212454	−8.4	6.05	6.50
60	CHEMBL213581	−7.3	5.22	5.49
61	CHEMBL380403	−8.1	4.92	5.16
62a	CHEMBL212504	−7.8	4.89	4.32
63a	CHEMBL215254	−8.4	4.58	4.72
64	CHEMBL222769	−8.0	7.2	6.61
65a	CHEMBL222840	−6.1	7.22	6.04
66	CHEMBL426898	−7.7	6.77	7.14
67a	CHEMBL222234	−6.1	7.3	5.98
68a	CHEMBL225515	−7.3	7.19	6.79
69	CHEMBL222893	−7.7	7.02	6.64
70	CHEMBL222628	−6.0	6.57	6.49
71a	CHEMBL222735	−6.2	6.47	6.35
72a	CHEMBL1358724	−7.9	5.11	4.79
73	CHEMBL2146517	−8.5	4.87	4.96

^a= Test set compounds; BA - Binding affinity; Exp. PIC50 - Experimental IC_50; Pred. PIC₅₀ - Predicted IC₅₀.