Table 5 Druggability of top, multi-targeting compounds according to Lipinskiās rule of five
Cpd | MW <500 | #H-bond acceptors <10 | #H-bond donors <5 | Lipophilicity MLogP<5 | Lipinski violations | Drug-likeness | Target |
|---|---|---|---|---|---|---|---|
1 | 538.46 | 10 | 6 | 0.25 | 2 | No | PLpro, 3CLpro, RdRp, helicase, nsp10, nsp16, nsp15 |
2 | 426.72 | 1 | 0 | 6.92 | 1 | Yes | PLpro, RdRp |
3 | 570.8 | 4 | 0 | 5.03 | 2 | No | PLpro, 3CLpro, RdRp, nsp16 |
4 | 538.46 | 10 | 6 | 0.25 | 2 | No | PLpro, 3CLpro, RdRp, helicase, nsp10, nsp16, nsp15 |
5 | 472.7 | 4 | 3 | 4.97 | 1 | Yes | PLpro, RdRp |
8 | 538.46 | 10 | 6 | 0.25 | 2 | No | PLpro, 3CLpro, helicase, nsp10 |
9 | 782.53 | 22 | 13 | āā2.56 | 3 | No | PLpro, RdRp, nsp10 |
10 | 456.7 | 3 | 2 | 5.82 | 1 | Yes | PLpro, RdRp |
11 | 540.47 | 10 | 3 | 0.41 | 2 | No | 3CLpro, nsp10 |
12 | 498.74 | 4 | 1 | 5.97 | 1 | Yes | 3CLpro, nsp15 |
13 | 542.49 | 10 | 6 | 0.58 | 2 | No | 3CLpro, helicase, nsp16, nsp15 |
14 | 556.47 | 11 | 7 | āā0.08 | 3 | No | 3CLpro, helicase, nsp15 |
15 | 538.46 | 10 | 5 | 0.52 | 1 | Yes | 3CLpro, RdRp, helicase, nsp10, nsp15 |
17 | 520.65 | 8 | 4 | 1.95 | 1 | Yes | 3CLpro, nsp10, nsp15 |
18 | 992.64 | 28 | 14 | āā3.39 | 3 | No | RdRp, np16 |
19 | 756.88 | 10 | 8 | 3.18 | 2 | No | RdRp, helicase, nsp10, nsp16 |
20 | 1008.75 | 28 | 14 | āā3.39 | 3 | No | RdRp, nsp10, nsp16 |
23 | 578.52 | 14 | 8 | āā2.96 | 3 | No | helicase, nsp10, nsp16, nsp15 |
25 | 516.45 | 12 | 7 | āā0.35 | 3 | No | nsp10, nsp16, nsp15 |
26 | 516.45 | 12 | 7 | āā0.35 | 3 | No | nsp10, nsp16, nsp15 |