,,Inhibitory rate against 3CLpro,,,,IC50 (μM),EC50 (μM)
,,20 µM,10 µM,1 µM,0.1 µM,,
6a,c1ccccc1-n2sc(=N\C)\nc2-c3ccccc3.Br,,,,,0.193 ± 0.008 ,
5a,c1ccccc1/C(NC(=S)NC)=N\c2ccccc2,,,,,39.980 ± 6.443,
6b,c1ccccc1-n2sc(=N\C3CC3)\nc2-c4ccccc4.Br,,,,,0.143 ± 0.014,
6c,c1ccccc1-n2sc(=N\C(C3)CC3(F)F)\nc2-c4ccccc4.Br,,,,,0.323 ± 0.031,
6d,c1ccccc1-c2n/c(=N\C)sn2-c3ccc(F)cc3.Br,,,,,0.124 ± 0.018,
6e,c1ccccc1-n2sc(=N\C)\nc2-c3ccc(Cl)cc3.Br,,,,,0.136 ± 0.007,
6f,c1ccccc1-n2sc(=N\C)\nc2-c3ccc(cc3)OC.Br,,,,,0.165 ± 0.016,
6g,c1ccccc1-n2sc(=N\C)\nc2-c3ccc(F)cc3.Br,,,,,0.118 ± 0.011,7.249 ± 1.900
6h,c1cc(F)ccc1-n2sc(=N\C)\nc2-c3ccc(cc3)OC.Br,,,,,0.373 ± 0.033,
6i,Fc1c(F)cc(cc1F)-n2sc(=N\C)\nc2-c3ccc(cc3)OC.Br,,,,,0.582 ± 0.059,9.338 ± 0.812
6j,CCOc(cc1)ccc1-c2n/c(=N\C)sn2-c3ccc(F)cc3.Br,,,,,0.462 ± 0.037,14.830 ± 6.324
6k,c1ccccc1-n2sc(=N\C)\nc2-c3ccc(F)cc3.Br,,,,,0.252 ± 0.017,
R2,Cc1ccc(cc1)-n2sc(=N\S(=O)(=O)c(cc3)ccc3C)\nc2-c4ccccc4.[Br-],,27.5,,,,
R3,Cc1ccc(cc1)-c2nc(N3CCOCC3)s[n+]2-c4ccccc4.[Br-],,,,,0.353 ± 0.047,
R4,c1ccccc1-c2nc(N3CCOCC3)s[n+]2-c4ccccc4.[Br-],,,,,0.328 ± 0.055,
R5,Cc1ccc(cc1)-c2nc(N(CC3)CCN3C)s[n+]2-c4ccccc4.Br,,,,,0.534 ± 0.083,
1,COC1=CC2=C(C(=O)C(O)=C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1,51.96964624,,,,,
2,C1=CC=C(C(=C1)CN(CC2=C(C=CC(=C2)O)O)C3=CC(=C(C=C3)O)C(=O)O)O,-1.573485102,,,,,
3,c1ccccc1-n2sc(=N\C)\nc2-c3ccccc3.Br,96.65215936,95.40558234,96.28637743,16.43430503,,
4,C1=CC(=CC=C1C(=O)NP(=O)(N)N)F,9.831492021,,,,,
5,C1=CC=C2C(=C1)NC(=N2)C3=C(C=CC(=C3)Cl)N,-9.452070081,,,,,
6,c1nncn1NC(=O)Nc2ccccc2,-7.800468698,,,,,
7,CC(=O)Nc(cc1)ccc1C(N2)NN=C2c(nc3)ccc3C(F)(F)F,4.631179556,,,,,
8,c1sc([N+]([O-])=O)cc1NC(=O)NCc2cccnc2,4.452628055,,,,,
9,c1cccc(c12)NC(NC2=O)c3ccccc3,6.260462002,,,,,
10,Cc1c(Cl)cc(cc1)NC(=O)Nc2cccnc2,-7.732367259,,,,,
11,COC(=O)C(\C#N)=C\c1cccn1CCCn2ccnc2,3.452960489,,,,,
12,N1CCCn(c12)c(=O)n(n2)-c3ccc(F)cc3,10.15510019,,,,,
13,c1cc(Cl)ccc1C(=O)CSc([nH]2)nnc2N,8.094645081,,,,,
14,OC[C@H](O)[C@H](O)[C@@H](O)C(N1)Sc(c12)cccc2,29.62753311,,,,,
15,c1cccc(c12)nc(nc2O)-c3cc([N+]([O-])=O)ccc3,22.29140722,,,,,
16,c1ccccc1CCC(=O)Nc(c2)ccc(c23)COC3=O,-0.803803917,,,,,
17,c1ccccc1C(=O)N(Cc2cccnc2)CCS(=O)(=O)c(cc3)ccc3C,-1.324578286,,,,,
18,n1ccccc1CNC(=O)Nc2csc(c23)cccc3,-3.22653685,,,,,
19,s1cccc1-c(n2)[nH]c(c23)cccc3,-818.0572852,,,,,
20,Cc1ccc(cc1)NC(C2)C=CS2(=O)=O,2.026491566,,,,,
21,NC(=O)CCOC1CCN(CC1)C(c2ccccc2)c3ccccc3,11.53628439,,,,,
22,O1COc(c12)ccc(c2)C(C#N)N(Cc3ccccc3)C(=O)c(c4Cl)sc(c45)cccc5,8.094645081,,,,,
23,NC(=S)NNc1ccc(cc1)S(=O)(=O)N,42.14285714,,,,,
24,c1cccc(c1C(F)(F)F)NC(=O)Nc(cc2C)c(cc2)-n3cccc3,11.38392857,,,,,
25,c1cccc(c12)NC(N=C2O)c3cc([N+]([O-])=O)ccc3,7.254464286,,,,,
26,FC(F)(F)c1cc(ccc1)NC(=O)c2ccc(o2)[N+]([O-])=O,1.473214286,,,,,
27,Cc1cc(ccc1)NC(C(C2)O)CS2(=O)=O,7.433035714,,,,,
28,N#CCC(=O)NNC(=S)Nc(c1)ccc(Cl)c1Cl,19.08482143,,,,,
29,OC1CCC(C=O)C(C12C)C3C(C(=C)C(=O)O3)C(C2)O,-61.96428571,,,,,
30,c1cc(O)ccc1-c(c(c2=O)OC)oc(c23)cc(O)cc3O,1.808035714,,,,,
31,Oc1cc(O)cc(c12)oc(c(c2=O)O)-c3cc(O)c(O)cc3,13.39285714,,,,,
32,C\1=C/CC(O)CC(C)OC(=O)/C=C/C(O)C(C12)CC(C2)O,-4.888392857,,,,,
33,c1c(O)cc(OC)cc1/C=C/c2cc(O)ccc2,28.88392857,,,,,
34,c1cc(O)cc(c12)oc(c(c2=O)O)-c3cc(O)c(O)cc3,13.11240408,,,,,
35,Oc1cc(O)cc(c12)OC(CC2=O)c3c(O)cc(O)cc3,2.032211822,,,,,
36,CC(C)(C1)CC(C(C)(C2)O)C1C(O)C(=C23)C(O)OC3=O,-5.843663041,,,,,
37,Oc1cc(O)cc(c12)O[C@@H]([C@H](C2)O)c(c3)ccc(O)c3O,26.73918543,,,,,
38,NC(=O)c1c(=O)cc([nH]c1)Cc2ccccc2,10.90311156,,,,,
39,Oc1cc(O)cc(c12)O[C@@H]([C@@H](C2)O)c(c3)ccc(O)c3O,30.92166287,,,,,
40,CC(=O)OC(C1=C)CC2C(=C)CCC(C(=C)C(=O)O3)C3C12,8.423981786,,,,,
41,COc1c(O)cc(cc1O)[C@@H]([C@H](C2)O)Oc(c23)cc(O)cc3O,6.939876887,,,,,
42,CC(C)=CC(=O)OC(C1C)C(OC(=O)C2=C)C2C(O)C(C=13)C(C)=CC3=O,6.855552745,,,,,
43,CC(C)C(=O)O[C@H](C1)[C@@H](C(=C)C(=O)O2)[C@H]2CC(=C)C(O3)CC(O)C13C,-3.566911207,,,,,
44,C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,22.6241673,,,,,
45,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,11.98246058,,,,,
46,C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O  ,10.48149085,,,,,
47,C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O  ,-1.197043822,,,,,
48,C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O  ,97.39773082,87.88311611,33.51187288,,,
49,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O  ,23.17571512,,,,,
50,C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=CC=C3O)O  ,26.51191839,,,,,
51,COC1=CC(=CC(=C1)O)/C=C/C2=CC=C(C=C2)O  ,38.0868117,,,,,
52,C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O  ,31.7372749,,,,,
53,c1cc(O)ccc1/C=C(/C2=O)COc(c23)cc(OC)cc3O,16.72738628,,,,,
54,C[C@@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O,2.466951181,,,,,
55,C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O,97.41854897,95.50080343,28.63179194,,,
56,C1=CC2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C(=C3)O)O)O  ,95.08691579,82.24126644,28.17949176,,,
57,C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O,94.89955241,62.50669523,20.53799917,,,
58,n1[nH]c(=O)n(c12)nc(cc2)Sc(cc3F)ccc3,-5.464765275,,,,,
59,O1COc(c12)ccc(c2)NCc(c3)ccc(c34)n(C)c(=O)n4C,22.26501509,,,,,
60,CCc1ccc(cc1)C2N(c3ccc(Cl)cc3)C(=O)C(O)=C2c4ccccc4,16.78622669,,,,,
61,COc(cc1)ccc1C2=C(O)C(=O)N(c3ccc(F)cc3)C2c4c(Cl)cccc4,9.06264945,,,,,
62,c1cccc(c1c23)nc(-c4ccc(F)cc4)n3c(nn2)SCC(=O)N,20.08608321,,,,,
63,CCn(n1)c(=O)n2c1n(c(=O)c(c23)nn(C)c3)Cc4ccc(F)cc4,15.47106648,,,,,
64,c1ccccc1Cn(n2)c(=O)n3c2n(c(=O)c(c34)nn(C)c4)Cc5ccc(F)cc5,14.87326638,,,,,
65,c1cc(F)ccc1OCCn(n2)c(=O)n3c2n(c(=O)c(c34)nn(C)c4)Cc5ccc(F)cc5,13.00813008,,,,,