Table 2.
Summary of results.
| Compd. | FRET IC50 (μmol/L) | TSA ΔTm (°C) | FlipGFP IC50 (μmol/L) | pGlo-Mpro luciferase (μmol/L) | Anti-viral (μmol/L) Vero CPE |
PDB code | Comment | |
|---|---|---|---|---|---|---|---|---|
| Control compounds | ||||||||
 |
0.030 ± 0.008 0.15 ± 0.0325 0.052 ± 0.00726 |
18.302 | 2.75 ± 1.06 | 0.023 ± 0.002 | 3.37 ± 1.682 0.7025 10 ± 4.226 |
6WTT2 6WTJ27 7C6U25 |
Positive control | |
 |
>202 >1008 |
0.01 | >50 | >240 | (Nluc)1.87 ± 0.4724 | N.A. | Negative control | |
| HCV protease inhibitors | ||||||||
 |
4.13 ± 0.612 2.9 ± 0.628 8.0 ± 1.525 3.129 3.7 ± 1.730 |
6.672 | 18.33 ± 3.54 | 4.49 ± 1.42 | 1.31 ± 0.582 19.628 15.5725 >5030 5.4 (293T)28 |
6XQU29 7C6S25 7COM31 |
Validated Mpro inhibitor | |
 |
24.2 ± 6.1 18.7 ± 6.428 1829 17.9 ± 4.530 |
1.03 | 19.9 ± 3.0 | 41.91 ± 6.82 | >5028 20.5 (293T)28 |
6XQS29 7C7P31 7LB732 |
Validated Mpro inhibitor | |
 |
5.73 ± 0.672 2.2 ± 0.428 5.129 |
5.182 | 23.8 ± 6.5 | 10.99 ± 1.96 | 7.72 15 (293T)28 |
6XQT29 7D1O33 |
Validated Mpro inhibitor | |
| HIV protease inhibitors | ||||||||
 |
>602 234 ± 9830 |
−0.60 | >20 | >240 | (Nluc)9.00 ± 0.4224 19 ± 834 2535 |
N.A. | Not a Mpro inhibitor | |
 |
>202 >100030 |
−0.65 | >20 | >240 | > 10035 | N.A. | Not a Mpro inhibitor | |
 |
>6036 7.5 ± 0.337 |
0.19 | >60 | >240 | 2.0 ± 0.1238 | N.A. | Not a Mpro inhibitor | |
 |
>202 118 ± 1830 |
−0.60 | >10 | >240 | 3.330 (Nluc)0.77 ± 0.3224 3.1 ± 0.0634 |
N.A. | Not a Mpro inhibitor | |
 |
>20 6.7 ± 0.639 |
−0.65 | >20 | >240 | (Nluc)2.74 ± 0.2024 | N.A. | Not a Mpro inhibitor | |
| Calcium channel blocker | ||||||||
 |
64.2 ± 9.8 4.81 ± 1.8740 |
0.45 | >10 | >240 | N.A. | N.A. | Not a Mpro inhibitor | |
| Hits from drug repurposing | ||||||||
 |
0.97 ± 0.272 8.98 ± 2.026 |
6.652 | >60 | 0.60 ± 0.11 | 2.07 ± 0.762 27 ± 1.426 |
6XA43 | Validated Mpro Inhibitor Cell-type dependent |
|
 |
0.45 ± 0.062 6.48 ± 3.426 |
7.862 | 38.71 ± 5.66 | 0.79 ± 0.10 | 0.49 ± 0.182 1.3 ± 0.5726 |
6XBH3 | Validated Mpro Inhibitor Cell-type dependent |
|
 |
>6041 0.67 ± 0.0916,42 >10026 |
0.1441 | >60 | >60 | 4.67 ± 0.8016,42 >10026 |
7BAK42 | Not a Mpro inhibitor | |
 |
>6041 9.35 ± 0.1816 |
0.2141 | >60 | >240 | not active16 | N.A. | Not a Mpro inhibitor | |
 |
28.2 ± 9.541 1.82 ± 0.0616 >10026 |
0.3541 | >60 | >240 | >10026 | 7BUY43 | Not a Mpro inhibitor | |
 |
>6041 21.39 ± 7.0616 |
−0.1441 | >60 | >240 | not active16 | N.A. | Not a Mpro inhibitor | |
 |
>6041 1.55 ± 0.3016 |
−0.2141 | >60 | >240 | not active16 | N.A. | Not a Mpro inhibitor | |
 |
>6041 15.75 ± 8.2216 15.0 ± 3.026 |
0.4041 | >20 | >240 | >10026 | 7CA844 | Not a Mpro inhibitor | |
 |
>60 0.39 ± 0.1145 0.94 ± 0.2046 |
0.21 | >60 | >240 | 2.92 ± 0.0645 2.94 ± 1.1946 |
N.A. | Not a Mpro inhibitor | |
 |
>20036 3.9 ± 0.237 |
0.0936 | >200 | >800 | 1.1347 | N.A. | Not a Mpro inhibitor | |
 |
>20036 2.9 ± 0.337 |
0.1636 | >200 | >800 | 2.71 to 7.3648 | N.A. | Not a Mpro inhibitor | |
 |
>6036 15.2 ± 0.937 |
0.1636 | >60 | >240 | N.A. | N.A. | Not a Mpro inhibitor | |
 |
13.5 ± 1.036 7.3 ± 0.537 |
−0.6836 | >60 | >240 | N.A. | N.A. | Not a Mpro inhibitor | |
 |
>6036 Ki = 0.62 ± 0.0537 |
0.2336 | >60 | >240 | N.A. | N.A. | Not a Mpro inhibitor | |
 |
29.4 ± 3.236 0.60 ± 0.0137 |
−0.1936 | >60 | >240 | N.A. | N.A. | Not a Mpro inhibitor | |
N.A., not available.