Compound,SMILES,Ki (µM),IC50 (µM)
1,ClC1=CC(OC(C2=CC=CC3=C2C=CN3)=O)=CN=C1,0.25,3
2,ClC1=CC(OC(C2=CC=CC3=C2CCN3)=O)=CN=C1,0.32,15
7a,O=C(OC1=CN=CC(Cl)=C1)C(C=C2)=CC3=C2NC=C3,0.31,43.7
7b,O=C(C1=CC(C=CN2S(C3=CC([N+]([O-])=O)=CC=C3)(=O)=O)=C2C=C1)OC4=CC(Cl)=CN=C4,0.12,69.8
7c,COC1=C2C(NC(C(OC3=CN=CC(Cl)=C3)=O)=C2)=CC=C1,0.9,8.1
7d,C=CCN1C=CC2=C1C=CC=C2C(OC3=CC(Cl)=CN=C3)=O,0.073,15
7e,O=C(C1=CC=CC2=C1C(CC=C)=CN2CC=C)OC3=CN=CC(Cl)=C3,0.38,11.5
7f,ClC1=CN=CC(OC(C2=CC=CC3=C2C(C)=CN3)=O)=C1,0.47,56.7
7g,O=C(OC1=CN=CC(Cl)=C1)C2=C(C)C=CC3=C2C=CN3,10.3,>100
7h,ClC1=CN=CC(OC(C2=CC(C)=CC3=C2C=CN3)=O)=C1,0.59,3.1
7i,ClC1=CN=CC(OC(C2=CC(F)=CC3=C2C=CN3)=O)=C1,0.87,14
7j,ClC1=CN=CC(OC(C2=CC=CC3=C2N=CN3)=O)=C1,0.34,>100
7k,ClC1=CN=CC(OC(C2=CC=CC3=C2N=C(C)N3)=O)=C1,0.489,57.1
7l,ClC1=CN=CC(OC(C2=CC=CC3=C2OC=N3)=O)=C1,1.19,>100
7m,ClC1=CN=CC(OC(C2=CC=CC3=C2OCCN3)=O)=C1,0.419,>100
9a,ClC1=CC(NC(C2=CC=CC3=C2C=CN3)=O)=CN=C1,100,100
9b,ClC1=CC(OC(C2=CC=CC3=C2C=CN3)=O)=CC=C1,100,100
9c,ClC1=CN=C(C)C(OC(C2=CC=CC3=C2C=CN3)=O)=C1,>100,>100
9d,ClC1=CN=CC(OC(C2=CC=CC3=C2C=CN3)=O)=C1C,2.22,19.3
9e,ClC1=C(C)N=CC(OC(C2=CC=CC3=C2C=CN3)=O)=C1,15.3,30
9f,ClC1=C(C)N=CC(OC(C2=CC=CC3=C2N=CN3)=O)=C1,4.43,57