Compound_ID,SMILES,ZVpro IC50 (μM),DVpro IC50 (μM),WVpro IC50 (μM),ZIKV-FLR EC68 (μM)
1,BrC(C=C1)=CC=C1C2=C(C3=CC=C(Br)C=C3)N=C(OCC4CCNCC4)C=N2,21.7,35,>50,>10
2,IC(C=C1)=CC=C1C2=C(C3=CC=C(I)C=C3)N=C(OCC4CCNCC4)C=N2,0.52,,,
3,IC1=CC=C(C2=C(C3=CC=C(I)C=C3)N=C(OCCC4CCNCC4)C=N2)C=C1,4.7 or 4.6,10.2,1.8,
4,IC1=CC=C(C2=C(C3=CC=C(I)C=C3)N=C(OCCCC4CCNCC4)C=N2)C=C1,>10,,,
5,C1(C2=CC=C(C3=CSC=C3)C=C2)=C(C4=CC=C(C5=CSC=C5)C=C4)N=C(OCC6CCNCC6)C=N1,1.4,3.6,6.6,
6,C1(C2=CC=C(C3=COC=C3)C=C2)=C(C4=CC=C(C5=COC=C5)C=C4)N=C(OCC6CCNCC6)C=N1,1,,,
7,CC(C)(C)C(C=C1)=CC=C1C2=C(C3=CC=C(C(C)(C)C)C=C3)N=C(OCC4CCNCC4)C=N2,3.1,8.4,9.5,5
8,OCC(C=C1)=CC=C1C2=C(C3=CC=C(CO)C=C3)N=C(OCC4CCNCC4)C=N2,0.51,,,
9,OCC1=CC=C(C2=C(C3=CC=C(CO)C=C3)N=CC(OCCC4CCNCC4)=N2)C=C1,2.1,,,
10,O=C(C(C)(C)C)OCC1=CC=C(C2=C(C3=CC=C(COC(C(C)(C)C)=O)C=C3)N=CC(OCC4CCNCC4)=N2)C=C1,9.8,13.4,20,
11,O=C(OCC1=CC=C(C2=C(C3=CC=C(COC(C)=O)C=C3)N=C(OCC4CCNCC4)C=N2)C=C1)C,>10,,,
12,NCC(C=C1)=CC=C1C2=C(C3=CC=C(CN)C=C3)N=CC(OCC4CCNCC4)=N2,0.62,,,
13,NCC1=CC=C(C2=C(C3=CC=C(CN)C=C3)N=CC(OCCC4CCNCC4)=N2)C=C1,>10,,,
14,NCC1=CC=C(C2=C(C3=CC=C(CN)C=C3)N=CC(OCCN4CCNCC4)=N2)C=C1,>10,,,
15,CC(NCC1=CC=C(C2=C(C3=CC=C(CNC(C)=O)C=C3)N=C(OCC4CCNCC4)C=N2)C=C1)=O,>10,,,
16,NCC(C=C1)=CC(C)=C1C2=C(C3=CC=C(CN)C=C3C)N=C(OCC4CCNCC4)C=N2,2.1,6.3,3.6,
17,ONCC1=CC=C(C2=C(C3=CC=C(CNO)C=C3)N=C(OCCC4CCNCC4)C=N2)C=C1,1.6,3.8,3.2,
18,CN(C)CC(C=C1)=CC=C1C2=C(C3=CC=C(CN(C)C)C=C3)N=C(OCC4CCNCC4)C=N2,0.39,,,
19,NCC(C=C1)=CC=C1C2=C(C3=CC=C(CN)C=C3)N=C(NCC4CCNCC4)C=C2,3.7,,,
20,NCC(C=C1)=CC=C1C2=C(C3=CC=C(CN)C=C3)SC(CNCC4CCNCC4)=C2,10.7,>50,>50,
21,NCC(C=C1)=CC=C1C(N=C(OCC2CCNCC2)C(N)=N3)=C3C4=CC=C(CN)C=C4,2.1,,,
22,NCC(C=C1)=CC=C1C(N=C2OCC3CCNCC3)=C(C4=CC=C(CN)C=C4)N5C2=NC=C5,9.3,,,
23,NCC(C=C1)=CC=C1C(N=C2N3CC[C@H](N)C3)=C(C4=CC=C(CN)C=C4)N5C2=NC=C5,19.3,,,
24,NCC(C=C1)=CC=C1C(N=C2N3CCC[C@@H](N)C3)=C(C4=CC=C(CN)C=C4)N5C2=NC=C5,3.5,,,
25,OC1=CC=C(C2=C(C3=CC=C(CN)C=C3)N=C(OCC4CCNCC4)C=N2)C=C1,8.1,,,
26,OC1=CC=C(C2=C(C3=CC=C(CN(C)C)C=C3)N=C(OCC4CCNCC4)C=N2)C=C1,20.5,,,
27,CC(NCC1=CC=C(C2=C(C3=CC=C(CN)C=C3)N=C(OCC4CCNCC4)C=N2)C=C1)=O,30,,,
28,NCC(C=C1)=CC=C1C2=C(C3=CC=NC=C3)N=CC(OCC4CCNCC4)=N2,0.32,,,
29,NCC1=CC=C(C2=C(C3=CC=NC=C3)N=CC(OCCC4CCNCC4)=N2)C=C1,1.7,,,
30,NCC1=CC(OC)=C(C2=C(C3=CC=NC=C3)N=CC(OCC4CCNCC4)=N2)C=C1,3.5,,,
31,CN(C)CC1=CC=C(C2=C(C3=CC=CN=C3)N=CC(OCC4CCNCC4)=N2)C=C1,9.9,,,
32,NCC(C=C1)=CC=C1C2=C(C3=CC=C(CN)C(F)=C3)N=C(OCC4CCNCC4)C=N2,>50,,,
33,NCC(C=C1)=CC=C1C2=C(NCCN)N=C(OCC3CCNCC3)C=N2,7.3,,,
34,NCC(C=C1)=CC=C1C2=C(CCN3CCOCC3)N=C(OCC4CCNCC4)C=N2,>50,,,
35,NCC(C=C1)=CC=C1C2=C(N3N=CC=C3)N=C(OCC4CCNCC4)C=N2,>50,,,
36,NCC(C=C1)=CC=C1C2=C(N3N=NC=C3)N=C(OCC4CCNCC4)C=N2,>10,,,
37,NCC(C=C1)=CC=C1C2=C(N3C=NC=C3)N=C(OCC4CCNCC4)C=N2,6.6,,,
38,NCC1=CC=C(C=C1)C2=C(C3=CN(C)N=C3)N=C(OCC4CCNCC4)C=N2,24.6,,,
39,NCC(C=C1)=CC=C1C2=C(C3=CNN=C3)N=C(OCC4CCNCC4)C=N2,5.8,,,
40,NCC(C=C1)=CC=C1C2=C(C3=C(C)ON=C3C)N=C(OCC4CCNCC4)C=N2,11.1,,,
41,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=C(C)ON=C4C)C=C3)N=C(OCC5CCNCC5)C=N2,>10,,,
42,NCC(C=C1)=CC=C1C2=C(C3=CC=C(N4N=NC=C4)C=C3)N=C(OCC5CCNCC5)C=N2,>10,,,
43,NCC(C=C1)=CC=C1C2=C(C3=CC=C(N4N=NC(CO)=C4)C=C3)N=C(OCC5CCNCC5)C=N2,>10,,,
44,NCC(C=C1)=CC=C1C2=C(C3=CC=C(OC4=CC=CC=C4)C=C3)N=C(OCC5CCNCC5)C=N2,32.6,>50,>50,
45,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=CC=NC=C4)C=C3)N=C(OCC5CCNCC5)C=N2,26.5,>50,>50,
46,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=CNN=C4)C=C3)N=C(OCC5CCNCC5)C=N2,0.71,0.21,0.12,2.5
47,NCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCC5CCNCC5)C=N2)C=C1,0.2,0.59,0.78,0.3-0.6
48,CC(C1=CC=C(C2=C(C3=CC=C(CN)C=C3)N=CC(OCC4CCNCC4)=N2)C=C1)=O,3.2,,,
49,CC(C)C1=CC=C(C2=C(C3=CC=C(CN)C=C3)N=CC(OCC4CCNCC4)=N2)C=C1,2,,,
50,NCC(C=C1)=CC=C1C2=C(C3=CC=C(O)C=C3)N=C(OCC4CCNCC4)C=N2,0.76,,,>10
51,NCC1=CC=C(C2=C(C3=CC=C(N=CN4)C4=C3)N=C(OCC5CCNCC5)C=N2)C=C1,2.22,,,
52,NCC1=CC=C(C2=C(C3=CC=CC4=C3N=CN4)N=C(OCC5CCNCC5)C=N2)C=C1,1.6,,,
53,NCC(C=C1)=CC=C1C2=C(C3=CC(C=CC=C4)=C4N3)N=C(OCC5CCNCC5)C=N2,21.1,,,
54,NCC(C=C1)=CC=C1C2=C(C3=CC=CC4=C3C=CN4)N=C(OCC5CCNCC5)C=N2,7.1,,,
55,NCC(C=C1)=CC=C1C2=C(C3=CC=C(NC=C4)C4=C3)N=C(OCC5CCNCC5)C=N2,1.1,0.64,0.93,2.5
56,O=C(NC1=CC=C(Cl)C=C1)C2=C(C3=CC=C(CN)C=C3)N=CC(NCC4CCNCC4)=N2,17,,,
57,NCC1=CC=C(C=C1)C2=C(C(NC3=CC=C(I)C=C3)=O)N=C(NCC4CCNCC4)C=N2,12.6,,,
58,O=C(NC1=CC=C(Br)C=C1)C2=C(C3=CC=C(CN)C=C3)N=CC(NCC4CCNCC4)=N2,12.6,,,
59,NCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=CC(OCC5CCNCC5)=N2)C=C1,0.68,,,1.2
60,CNCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=CC(OCC5CCNCC5)=N2)C=C1,3.3,,,
61,CN(C)CC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=CC(OCC5CCNCC5)=N2)C=C1,1.8,,,
62,CNCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCC5CCNCC5)C=N2)C=C1,0.53,0.73,0.87,1.2
63,CN(C)CC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCC5CCNCC5)C=N2)C=C1,6.1,,,
64,NCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=CC(OCCN5CCNCC5)=N2)C=C1,1.8,,,
65,NCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCCC5CCNCC5)C=N2)C=C1,1.3,,,
66,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(NCC5CCNCC5)C=N2,0.4,0.29,0.51,1.2
67,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=COC=C4)C=C3F)N=C(NCC5CCNCC5)C=N2,2.3,,,
68,NCC(C(F)=C1)=CC=C1C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCC5CCNCC5)C=N2,5.3,,,
69,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(NCC5CCNCC5)C=C2,0.79,0.86,1.3,1.2
70,NCC1=CC=C(C=C1)C2=C(C(NC3=CC=C(C4=COC=C4)C=C3)=O)N=C(NCC5CCNCC5)C=N2,1.1,,,
71,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=CSC=C4)C=C3)N=C(NCC5CCNCC5)C=N2,18.5,,,
72,NC(C(C=C1)=C(OC)C=C1C2=C(C3=CC=C(C4=CSC=C4)C=C3)N=C(OCC5CCNCC5)C=N2)=O,4.7,,,
73,NCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCC5CCCCC5)C=N2)C=C1,3.2,,,
74,NCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCC5=CC=CC=C5)C=N2)C=C1,3.2,,,
75,NCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OC5CCNCC5)C=N2)C=C1,1.6,,,
76,NCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCCCN)C=N2)C=C1,1.3,,,
77,NCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCCNC)C=N2)C=C1,2.1,,,
78,NCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OC(C)C5CCNCC5)C=N2)C=C1,0.24,,,1.2
79,NC(C(C=C1)=CC=C1C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCC5CCNCC5)C=N2)=O,1.1,0.98,1.34,2.5
80,NC(C(C=C1)=C(F)C=C1C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCC5CCNCC5)C=N2)=O,2.3,,,
81,ONCC1=CC=C(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCC5CCNCC5)C=N2)C=C1,1.2,,,
82,NCC(C=C1)=CC(C)=C1C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCC5CCNCC5)C=N2,2.6,,,
83,NCC1=CC(C2=C(C3=CC=C(C4=COC=C4)C=C3)N=C(OCC5CCNCC5)C=N2)=CC=C1,2.9,,,
84,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=COC=C4)C=C3CO)N=C(OCC5CCNCC5)C=N2,>10,,,
85,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=COC=C4)C=C3F)N=C(OCC5CCNCC5)C=N2,8.4,,,
86,COC1=C(C2=C(C3=CC=C(CN)C=C3)N=CC(OCC4CCNCC4)=N2)C=CC(C5=COC=C5)=C1,1.9,,,
87,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=COC=C4)C=C3C)N=C(OCC5CCNCC5)C=N2,17.1,,,
88,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=COC=C4)C(C)=C3)N=C(OCC5CCNCC5)C=N2,10.6,,,
89,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=COC=C4)C(OC)=C3)N=C(OCC5CCNCC5)C=N2,8,,,
90,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4=COC=C4)C(C#N)=C3)N=C(OCC5CCNCC5)C=N2,1.8,,,
91,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C(N4CCCC4)=O)C=C3)N=C(OCC5CCNCC5)C=N2,13,,,
92,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C(N4CCOCC4)=O)C=C3)N=C(OCC5CCNCC5)C=N2,>10,,,
93,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C(N4CCCCC4)=O)C=C3)N=C(OCC5CCNCC5)C=N2,3.5,,,
94,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4COCC4)C=C3)N=C(OCC5CCNCC5)C=N2,0.59,,,
95,NCC(C=C1)=CC=C1C2=C(C3=CC=CC(C4CCOC4)=C3)N=C(OCC5CCNCC5)C=N2,>10,,,
96,NCC(C=C1)=CC=C1C2=C(C3=CC=C(N4CCCC4)C=C3)N=C(OCC5CCNCC5)C=N2,2.5,,,
97,NCC(C=C1)=CC=C1C2=C(C3=CC=C(N4CCCCC4)C=C3)N=C(OCC5CCNCC5)C=N2,>10,,,
98,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4CCCCC4)C=C3)N=C(OCC5CCNCC5)C=N2,16.2,,,
99,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4CCNCC4)C=C3)N=C(OCC5CCNCC5)C=N2,3.1,,,
100,NCC1=CC=C(C2=C(C3=CC=C(C4=CCNCC4)C=C3)N=C(OCC5CCNCC5)C=N2)C=C1,2.9,,,
101,NCC(C=C1)=CC=C1C2=C(C3=CC=C(N4CCNCC4)N=C3)N=C(OCC5CCNCC5)C=N2,0.65,,,
102,NCC(C=C1)=CC=C1C2=C(C3=CN=C(C4CCOCC4)C=C3)N=C(OCC5CCNCC5)C=N2,1,,,3
103,NCC(C=C1)=CC=C1C2=C(C3=CC=C(C4CCOCC4)C=C3)N=C(OCC5CCNCC5)C=N2,0.13,2.4,0.82,0.6
104,NCC(C=C1)=CC=C1C2=C(C3=CC=C(N4CCOCC4)C=C3)N=C(OCC5CCNCC5)C=N2,>10,,,