Compound_ID,SMILES,TNKS2  IC50 (nM),HEK293 IC50 (nM)
1,ClC1=CC=CC=C1N2C(C3=NC=NC=C3)=NN=C2[C@H]4C[C@H](N5C(C=CC(C#N)=C6)=C6NC5=O)C4,6.3,19
17,ClC1=CC=CC=C1N2C(C3=NC=NC=C3)=NN=C2[C@H]4C[C@H](N5C(C=CC(C#N)=C6)=C6N(C)C5=O)C4,34,116
18,ClC1=CC=CC=C1N2C(C3=NC=NC=C3)=NN=C2[C@H]4C[C@H](N5C(C=CC(C#N)=C6)=C6OC5=O)C4,48,274
19,ClC1=CC=CC=C1N2C(C3=NC=NC=C3)=NN=C2C45CC(N6C(C=CC(C#N)=C7)=C7NC6=O)(C5)C4,3.6,4.7
20,ClC1=C(N2C([C@H]3C[C@H](NC(C4=NC=CC=C4)=O)C3)=NN=C2C5=NC=NC=C5)C=CC=C1,4.9,1.7
21,ClC1=C(N2C([C@H]3C[C@H](NC(C4=C(N=CC=C5)C5=NC=C4)=O)C3)=NN=C2C6=NC=NC=C6)C=CC=C1,2.6,0.048
22,ClC1=CC=CC=C1N2C(C3=NC=C(OCC)C=C3)=NN=C2[C@H]4C[C@H](N5C(C=CC(C#N)=C6)=C6NC5=O)C4,9.3,21
23,FC1=CC=CC=C1N2C(C3=NC=NC=C3)=NN=C2[C@H]4C[C@H](N5C(C=CC(C#N)=C6)=C6NC5=O)C4,30,142
13,O=C(C1=NC=CC=C1)N[C@H]2C[C@H](C3=NN=C(C4=NC=C(OCC)C=C4)N3C5=C(F)C=CC=C5)C2,7,21
16,O=C(C1=C(N=CC=C2)C2=CC=C1)N[C@H]3C[C@H](C4=NN=C(C5=NC=C(S(=O)(C)=O)C=C5)N4C6=C(F)C=CC=C6)C3,1.3,0.17
27,O=C(C1=C(N=CC(F)=C2)C2=NC=C1)N[C@H]3C[C@H](C4=NN=C(C5=NC=CC=C5)N4C6=C(F)C=CC=C6)C3,1.8,1.6
10,O=C(C1=C(N=CC=C2)C2=NC=C1)N[C@H]3C[C@H](C4=NN=C(C5=NC=C(OCC)C=C5)N4C6=C(F)C=CC=C6)C3,4.3,0.63
11,O=C(C1=C(N=CC=C2)C2=NC=C1)N[C@H]3C[C@H](C4=NN=C(C5=NC=CS5)N4C6=C(F)C=CC=C6)C3,3.3,3.9
12,O=C(C1=C(N=CC=C2)C2=NC=C1)N[C@H]3C[C@H](C4=NN=C(C5=NC=C(S(=O)(C)=O)C=C5)N4C6=C(F)C=CC=C6)C3,1.1,0.42
13,O=C(C1=NC=CC=C1)N[C@H]2C[C@H](C3=NN=C(C4=NC=C(OCC)C=C4)N3C5=C(F)C=CC=C5)C2,14,19
14,O=C(C1=NC=CC=C1)N[C@H]2C[C@H](C3=NN=C(C4=NC=CS4)N3C5=C(F)C=CC=C5)C2,29,127
15,O=C(C1=NC=CC=C1)N[C@H]2C[C@H](C3=NN=C(C4=NC=C(S(=O)(C)=O)C=C4)N3C5=C(F)C=CC=C5)C2,9.2,12
16,O=C(C1=C(N=CC=C2)C2=CC=C1)N[C@H]3C[C@H](C4=NN=C(C5=NC=C(S(=O)(C)=O)C=C5)N4C6=C(F)C=CC=C6)C3,2.8,0.65
24,FC1=CC=CC=C1N2C(C3=NC=CC=C3)=NN=C2[C@@H]4C[C@@H](NC(C5=NC=CC=C5)=O)C4,22,33
25,FC1=CC=CC=C1N2C(C3=NC=CC=C3)=NN=C2[C@@H]4C[C@@H](NC(C5=NC=C(F)C=C5)=O)C4,14,17
26,O=C(C1=C(N=CC=C2)C2=NC=C1)N[C@H]3C[C@H](C4=NN=C(C5=NC=CC=C5)N4C6=C(F)C=CC=C6)C3,2.4,1.6
27,O=C(C1=C(N=CC(F)=C2)C2=NC=C1)N[C@H]3C[C@H](C4=NN=C(C5=NC=CC=C5)N4C6=C(F)C=CC=C6)C3,1.8,0.81
28,FC1=CC=CC=C1N2C(C3=NC(C)=CC=C3)=NN=C2[C@@H]4C[C@@H](NC(C5=NC=CC=C5)=O)C4,16,37
29,FC1=CC=CC=C1N2C(C3=NC(C)=CC=C3)=NN=C2[C@@H]4C[C@@H](NC(C5=NC=C(F)C=C5)=O)C4,21,25
30,O=C(C1=C(N=CC=C2)C2=NC=C1)N[C@H]3C[C@H](C4=NN=C(C5=NC(C)=CC=C5)N4C6=C(F)C=CC=C6)C3,2.2,1.6
31,O=C(C1=C(N=CC(F)=C2)C2=NC=C1)N[C@H]3C[C@H](C4=NN=C(C5=NC(C)=CC=C5)N4C6=C(F)C=CC=C6)C3,2.2,1.8
32,FC1=CC=CC=C1N2C(C3=NC=C(OC(F)F)C=C3)=NN=C2[C@@H]4C[C@@H](NC(C5=NC=CC=C5)=O)C4,8.8,36
33,FC1=CC=CC=C1N2C(C3=NC=C(OC(F)F)C=C3)=NN=C2[C@@H]4C[C@@H](NC(C5=NC=C(F)C=C5)=O)C4,7.4,27
34,FC1=CC=CC=C1N2C(C3=NC=C(OC(F)F)C=C3)=NN=C2[C@@H]4C[C@@H](NC(C5=C(N=CC=C6)C6=NC=C5)=O)C4,2.9,0.61
35,FC1=CC=CC=C1N2C(C3=NC=C(OC(F)F)C=C3)=NN=C2[C@@H]4C[C@@H](NC(C5=C(N=CC(F)=C6)C6=NC=C5)=O)C4,2,1.5