Compound;SMILES;MW;Formula;HTS FP assay %Inhibition (1.25 然);Hit validation FP assay %Inhibition (1 然);Hit validation FP assay %Inhibition (0.5 然);FP assay %Inhibition hit picking (0.25 然);FP assay pure compound %Inhibition (1 然);FP assay pure compound %Inhibition (0.25 然);DiFMuAc assay IC50 (nM)
6;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=C(Cl)C=NC(N5CCCC5)=N4;487.0;C21H23ClN8O2S;71.7;;;;;;
7;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C(NS(=O)(C4=CC=C(Cl)C=C4)=O)CC5=CNC=N5;589.1;C24H25ClN8O4S2;67.3;;;;;;
8;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CC4=CSC(C5=NC=CN=C5)=N4;480.6;C21H20N8O2S2;71.4;;;;;;
9;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CCN(S(=O)(C4=C(Cl)C=CC=C4Cl)=O)CC5=CC=CC=C5;647.6;C28H28Cl2N6O4S2;69.7;;;;;;
10;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=C(C5=CC=CS5)OC=N4;454.5;C20H18N6O3S2;77.3;;;;;;
11;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CC(S(=O)(NCC5=CC=CS5)=O)=CC=C4;556.7;C24H24N6O4S3;90.0;93.6;77.9;49.3;;;
12;CC(N1C2=C(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)C=C(C)C=C2)=CC=C1C;488.6;C26H28N6O2S;66.6;;;;;;
13;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CC4=CSC(COC5=CC=C(Cl)C=C5)=N4;543.1;C24H23ClN6O3S2;75.4;;;;;;
14;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CC4=NOC(C5=CC=CC=C5)=C4;462.5;C23H22N6O3S;73.0;;;;;;
15;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CC4=CC=C(S(=O)(N5CCCC5)=O)S4;534.7;C22H26N6O4S3;69.5;;;;;;
16;CN(C1=C(C(N(C2)CCC3=C2SC(NC([C@@H]4CCN(C#N)C4)=O)=N3)=O)C=CC=C1)C(C5=CC=CS5)=O;520.6;C25H24N6O3S2;63.0;;;;;;
17;CN1CCN(C2=C(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)C=CC=C2)CC1;479.6;C24H29N7O2S;51.2;;;;;;
18;CN1C=C(C2=C(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)N=CO2)C=N1;452.5;C20H20N8O3S;60.9;;;;;;
19;NS(=O)(C1=CC(C(N(C2)CCC3=C2SC(NC([C@@H]4CCN(C#N)C4)=O)=N3)=O)=C(C5=CC(C(F)(F)F)=CC=C5)C=C1)=O;604.6;C26H23F3N6O4S2;69.0;;;;;;
20;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=C(C5=CC=CS5)ON=C4;454.5;C20H18N6O3S2;73.0;;;;;;
21;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CC=C(OCC5=CC=NC=C5)C=C4;488.6;C25H24N6O3S;59.5;;;;;;
22;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=NC=CC(N5C=CN=C5)=C4;448.5;C21H20N8O2S;90.7;96.0;81.0;52.2;;;
23;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4CCN(CC4)CC(S5)=CC=C5Cl;519.1;C23H27ClN6O2S2;68.4;;;;;;
24;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C(C4)CN(C5=NC=CN=C5)C4=O;466.5;C21H22N8O3S;71.4;;;;;;
25;CCC(N1N=NC(C2=CSC=C2)=N1)C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O;497.6;C21H23N9O2S2;65.2;;;;;;
26;CC1=CN(C2=C(C(C)=NN2C)C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)N=C1;479.6;C22H25N9O2S;61.4;;;;;;
27;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CSC(C5=NC=CC=N5)=N4;466.5;C20H18N8O2S2;80.8;;;;;;
28;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=C(C5CC5)OC=N4;412.5;C19H20N6O3S;85.7;;;;;;
29;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CC(C4=NC=CN4CC5=CC=CC=C5)(C(F)(F)F)O;573.6;C26H26F3N7O3S;78.4;;;;;;
30;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CN(C5CCC5)N=N4;426.5;C19H22N8O2S;89.2;93.6;75.7;52.3;;;
31;CC1=CC=C(NS(=O)(C2=CC(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)=CC=C2)=O)C=C1;550.7;C26H26N6O4S2;83.8;;;;;;
32;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)[C@@H]4C[C@H]4C5=CC=CO5;411.5;C20H21N5O3S;87.0;;;;;;
33;CN1N=CC(C(N(C2)CCC3=C2SC(NC([C@@H]4CCN(C#N)C4)=O)=N3)=O)=C1N5C=CC=C5;450.5;C21H22N8O2S;87.0;;;;;;
34;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4(N5C=NN=N5)CC4;413.5;C17H19N9O2S;65.7;;;;;;
35;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4CC(OCC5=CC=CC=C5)C4;465.6;C24H27N5O3S;78.9;;;;;;
36;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4(N5C=NN=N5)CCOCC4;457.5;C19H23N9O3S;65.2;;;;;;
37;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=NOC(CC5=C(F)C=CC=C5)=N4;481.5;C22H20FN7O3S;73.8;;;;;;
38;CCN1C=C(S(=O)(N2CCC(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)CC2)=O)C=N1;546.7;C23H30N8O4S2;69.0;;;;;;
39;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)[C@@H]4CCO[C@H]4C5=CC=CC=C5;451.5;C23H25N5O3S;63.3;;;;;;
40;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CN=NN4C5=C(Cl)C=CC=C5;482.9;C21H19ClN8O2S;68.9;;;;;;
41;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CN(C5=CC=NC=C5)N=C4;448.5;C21H20N8O2S;66.3;;;;;;
42;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=C(C5=CC=C(Br)C=C5)N=NS4;544.4;C21H18BrN7O2S2;69.7;;;;;;
43;CC1=NC(CN2CCCC2C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)=NO1;470.6;C21H26N8O3S;71.1;;;;;;
44;CC1=C(CC(N(C2)CCC3=C2SC(NC([C@@H]4CCN(C#N)C4)=O)=N3)=O)N=C(C5=CC=CO5)O1;466.5;C22H22N6O4S;71.6;;;;;;
45;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=C(OCC5=CC=NC=C5)C=CC=C4;488.6;C25H24N6O3S;68.7;;;;;;
46;COC1=CC=C(N2CCN(C(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)C)CC2)C=C1;523.7;C26H33N7O3S;71.3;;;;;;
47;CC1=NC(OCC2CCCCC2)=C(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)C(C)=C1;522.7;C27H34N6O3S;75.4;;;;;;
48;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CC=C(S(=O)(NC5CC5)=O)C=C4;500.6;C22H24N6O4S2;79.8;;;;;;
49;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=C(C(F)(F)F)OC(C5=CC=C(Cl)C=C5)=C4;550.0;C24H19ClF3N5O3S;70.8;;;;;;
50;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CC(S(=O)(NC5=CC=C(Cl)C=C5)=O)=CC=C4;571.1;C25H23ClN6O4S2;86.7;;;;;;
51;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=NN(C5=C(Cl)C=C(C(F)(F)F)C=N5)C=C4;550.9;C22H18ClF3N8O2S;85.7;;;;;;
52;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CC4=COC(C5=CC=CC=C5)=N4;462.5;C23H22N6O3S;78.3;;;;;;
53;CN1C=C(C=N1)NS(=O)(C2=C(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)SC=C2)=O;546.6;C21H22N8O4S3;64.9;;;;;;
54;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CC(C4=CC=C(Cl)C=C4)NS(=O)(C5=CC=CC=C5)=O;599.1;C27H27ClN6O4S2;80.8;;;;;;
55;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CC(S(=O)(NCC5CCCO5)=O)=CC=C4;544.6;C24H28N6O5S2;91.1;96.4;83.3;64.5;93.5;64.7;
56;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CNN=C4C5=CN=CC=C5;448.5;C21H20N8O2S;67.6;;;;;;
57;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CC4=CC=C(NS(=O)(C5=C(Cl)C=CC=C5Cl)=O)C=C4;619.5;C26H24Cl2N6O4S2;84.9;;;;;;
58;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CSC(C5=NC=CN=C5)=N4;466.5;C20H18N8O2S2;74.4;;;;;;
59;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CC(S(=O)(NC5CC5)=O)=CC=C4;500.6;C22H24N6O4S2;89.7;97.5;84.4;63.1;93.6;74.8;
60;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=NN=C(OC5=C(Cl)C(Cl)=CC=C5)C=C4;544.4;C23H19Cl2N7O3S;69.8;;;;;;
61;CC1CC1C(N2CCCCC2C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)=O;470.6;C23H30N6O3S;70.5;;;;;;
62;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=C(C5=CC=CO5)OC=N4;438.5;C20H18N6O4S;78.9;;;;;;
63;COC1=C(OCC2=C(C)ON=C2C)C=CC(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)=C1;536.6;C26H28N6O5S;72.7;;;;;;
64;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=NNC(C(S5)=CC=C5Cl)=C4;488.0;C20H18ClN7O2S2;90.0;89.5;63.2;33.1;;;
65;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CC4=CC=C(S(=O)(N5CCOCC5)=O)S4;550.7;C22H26N6O5S3;87.0;;;;;;
66;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=NC=CC(OCC5=CC=CC=C5)=C4;488.6;C25H24N6O3S;70.6;;;;;;
67;CN(C1=C(C(N(C2)CCC3=C2SC(NC([C@@H]4CCN(C#N)C4)=O)=N3)=O)C=CC=C1)CC5=CC=CO5;490.6;C25H26N6O3S;72.7;;;;;;
68;CC1=NC(C(N2CCCCC2C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)=O)=CC=C1;507.6;C25H29N7O3S;66.5;;;;;;
69;CC1=C(C(N(C2)CCC3=C2SC(NC([C@@H]4CCN(C#N)C4)=O)=N3)=O)SC(C(C5=O)=C(C(C)=NN5C)C)=N1;538.6;C24H26N8O3S2;70.5;;;;;;
70;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C(S4)=CN=C4COC5=CC=CC=C5;494.6;C23H22N6O3S2;85.9;;;;;;
71;CC1=NN(C2=CC=C(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)C=C2)CC1;463.6;C23H25N7O2S;69.5;;;;;;
72;CC1=C(C(N(C2)CCC3=C2SC(NC([C@@H]4CCN(C#N)C4)=O)=N3)=O)C=C(CN5C=C(C=N5)Br)O1;544.4;C22H22BrN7O3S;87.0;;;;;;
73;CN1C=C(S(=O)(NCC2=CC=CO2)=O)C=C1C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O;543.6;C23H25N7O5S2;82.4;;;;;;
74;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CC4=CC(OCC5=NC=CC=C5)=CC=C4;502.6;C26H26N6O3S;82.1;;;;;;
75;CC1=C(C(N(C2)CCC3=C2SC(NC([C@@H]4CCN(C#N)C4)=O)=N3)=O)SC(C5=NC=CC=N5)=N1;480.6;C21H20N8O2S2;72.0;;;;;;
76;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CN(N=N4)CCC5=CC=CC=C5;476.6;C23H24N8O2S;91.3;92.1;78.0;54.4;;;
77;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CN(N=N4)CC(N5CCCC5)=O;483.6;C21H25N9O3S;84.1;;;;;;
78;COC1=C(C(O2)=NN=C2CC(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)C=CC=C1;493.5;C23H23N7O4S;74.3;;;;;;
79;CC1=CC=C(N(S(=O)(C2=CC=CC=C2)=O)CCC(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)C=C1;578.7;C28H30N6O4S2;87.6;;;;;;
80;CN1N=CC=C1[C@@H]2OCCC[C@H]2C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O;469.6;C22H27N7O3S;68.5;;;;;;
81;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CC(C5=CC=C(Br)C=C5)=NS4;543.5;C22H19BrN6O2S2;80.2;;;;;;
82;CN1N=CC(C2CC2)=C1C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O;425.5;C20H23N7O2S;71.4;;;;;;
83;CCC1(COC1)CN2C=C(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)N=N2;470.6;C21H26N8O3S;92.3;92.7;73.1;47.6;;;
84 (JYQ-173);O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=C(F)C=CC(N5C=CN=N5)=C4;466.5;C21H19FN8O2S;91.5;96.1;86.5;69.1;97.4;89.9;19.0
85;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=NOC(C5=CC(Cl)=CC=C5)=N4;483.9;C21H18ClN7O3S;63.0;;;;;;
86;CC1=C(S(=O)(N2CCC(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)CC2)=O)C=NN1C;546.7;C23H30N8O4S2;70.5;;;;;;
87;CC1=NN=NN1C2=CC(C(F)(F)F)=CC(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)=C2;531.5;C22H20F3N9O2S;86.5;;;;;;
88;CC1CCN(C2=NC=C(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)S2)CC1;485.6;C22H27N7O2S2;77.3;;;;;;
89;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4CCN(C(C=C5)=NNC5=O)CC4;482.6;C22H26N8O3S;68.2;;;;;;
90;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CN(CC5CCCCO5)N=C4;469.6;C22H27N7O3S;81.3;;;;;;
91;CC1=CC(C(N(C2)CCC3=C2SC(NC([C@@H]4CCN(C#N)C4)=O)=N3)=O)=C(C5CC5)S1;441.6;C21H23N5O2S2;82.6;;;;;;
92;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=NN=C(N5C=CN=C5)C=C4;449.5;C20H19N9O2S;64.4;;;;;;
93;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=C(C(F)F)ON=C4C5=CC=CC=C5;498.5;C23H20F2N6O3S;60.9;;;;;;
94;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4(C5=C(Cl)C=CC=C5)CCOCC4;500.0;C24H26ClN5O3S;65.7;;;;;;
95;CC1=NOC(C)=C1CC2=CC=C(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)O2;480.5;C23H24N6O4S;81.3;;;;;;
96;CC1=CC(NS(=O)(C2=CC(C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)=CC=C2)=O)=NO1;541.6;C23H23N7O5S2;77.9;;;;;;
97;CN1CCN(C(C2CC=CCC2C(N(C3)CCC4=C3SC(NC([C@@H]5CCN(C#N)C5)=O)=N4)=O)=O)CC1;511.6;C25H33N7O3S;72.8;;;;;;
98;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)C4=CC=C(S(=O)(N5CCOCC5)=O)C=C4;530.6;C23H26N6O5S2;78.4;;;;;;
99;O=C(N(C1)CCC2=C1SC(NC([C@@H]3CCN(C#N)C3)=O)=N2)CC4=CSC(N5C=CC=C5)=N4;467.6;C21H21N7O2S2;86.7;;;;;;
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