Compound,SMILE,IC50 wild-type Mpro (uM),IC50 Ser144Ala Mpro (uM),EC50 (uM)
1,O=C([C@H](C(C)(C)C)NC(C(F)(F)F)=O)N1C[C@H](C2(C)C)[C@H]2[C@H]1C(N[C@@H](C[C@@H]3CCNC3=O)C#N)=O,<0.025,0.09 ± 0.01,2.2 ± 0.7
3,O=C([C@@H](NC(OCC1=CC=CC=C1)=O)CC(C)C)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(O[Na])=O,<0.025,not determined,2.5 ± 0.6
13,O=C([C@H](C(C)(C)C)NC(C(F)(F)F)=O)N1C[C@H](C2(C)C)[C@H]2[C@H]1C(N[C@@H](C[C@@H]3CCNC3=O)C#C)=O,0.14 ± 0.03,0.58 ± 0.14,25.7 ± 4.1
14,O=C([C@H](C(C)(C)C)NC(C(F)(F)F)=O)N1C[C@H](C2(C)C)[C@H]2[C@H]1C(N[C@@H](CCSC)C#C)=O,11.9 ± 1.2,49.8 ± 17.4,>100
15,O=C([C@H](C(C)(C)C)NC(C(F)(F)F)=O)N1C[C@H](C2(C)C)[C@H]2[C@H]1C(N[C@@H](CCSC)C#N)=O,0.89 ± 0.17,not determined,11.8 ± 1.3
18,O=C(COC1=CC=C(OC(F)(F)F)C=C1)N2C[C@H](C3(C)C)[C@H]3[C@H]2C(N[C@@H](C[C@@H]4CCNC4=O)C#C)=O,2.8 ± 0.8,7.5 ± 3.1,>100
19,O=C(COC1=CC=C(C(F)(F)F)C=C1)N2C[C@H](C3(C)C)[C@H]3[C@H]2C(N[C@@H](C[C@@H]4CCNC4=O)C#C)=O,3.0 ± 0.4,14.5 ± 11.9,>100
20,O=C(COC1=CC=C(OC(F)(F)F)C=C1)N2C[C@H](C3(C)C)[C@H]3[C@H]2C(N[C@@H](C[C@@H]4CCNC4=O)C#N)=O,0.16 ± 0.03,3.2 ± 0.8,45.8 ± 9.5
21,O=C(COC1=CC=C(C(F)(F)F)C=C1)N2C[C@H](C3(C)C)[C@H]3[C@H]2C(N[C@@H](C[C@@H]4CCNC4=O)C#N)=O,0.16 ± 0.05,4.4 ± 1.4,70.1 ± 15.5
23,O=C([C@@H](NC(OCC1=CC=CC=C1)=O)CC(C)C)N[C@@H](C[C@@H]2CCNC2=O)C#C,4.7 ± 1.8,14.0 ± 8.1,>100
27a,O=C([C@H](C(C)(C)C)NC(C(F)(F)F)=O)N1C[C@H](C2(C)C)[C@H]2[C@H]1C(N[C@@H](C[C@@H]3CCNC3=O)C#CC4=CC=CC=C4)=O,11.0 ± 3.5,15.8 ± 10.3,65.2 ± 6.4
27b,O=C([C@H](C(C)(C)C)NC(C(F)(F)F)=O)N1C[C@H](C2(C)C)[C@H]2[C@H]1C(N[C@@H](C[C@@H]3CCNC3=O)C#CC4=CC=C([N+]([O-])=O)C=C4)=O,7.1 ± 2.6,20.1 ± 12.2,88.2 ± 12.1
28,O=C([C@H](C(C)(C)C)NC(C(F)(F)F)=O)N1C[C@H](C2(C)C)[C@H]2[C@H]1C(N[C@@H](C[C@@H]3CCNC3=O)C#CC(F)(F)F)=O,0.23 ± 0.02,1.3 ± 0.2,5.1 ± 0.5