Compound;SMILE;IC50 (microM) U2OS;IC50 (microM) MNMCA1;IC50 (microM) MRC5
1;NC(N/N=C/C1=C(C2=CC=C(C)C=C2)N=C(N31)C=CN4C3=NC(C5=CC=CC=C5)=C4/C=N/NC(N)=N)=N;46.8 ± 12.7;38.5 ± 5.8;47.58 ± 14.65
2;CC(C=C1)=CC=C1C2=C(/C=N/NC3=NCCN3)N4C(C=CN5C4=NC(C6=CC=CC=C6)=C5/C=N/NC7=NCCN7)=N2;108.3 ± 35.4;28.6 ± 8.4;>200
3;NC(N/N=C/C1=C(C2=CC=CC=C2)N=C(N31)C=CN4C3=NC(C5=CC=C(C)C=C5)=C4/C=N/NC(N)=N)=N;;;
4;CC(C=C1)=CC=C1C2=C(/C=N/NC3=NCCN3)N4C=CC5=NC(C6=CC=CC=C6)=C(/C=N/NC7=NCCN7)N5C4=N2;;;
5;NC(N/N=C/C1=C(C2=CC=C(C)C=C2)N=C(N31)C=CN4C3=NC(C5=CC=C(C)C=C5)=C4/C=N/NC(N)=N)=N;;;
6;NC(N/N=C/C1=C(C2=CC=C(C)C=C2)N=C(N31)C=CN4C3=NC(C5=CC=C(C)C=C5)=C4/C=N/NC(N)=N)=N;;;
7;NC(N/N=C/C1=C(C2=CC=C(Cl)C=C2)N=C(N31)C=CN4C3=NC(C5=CC=CC=C5)=C4/C=N/NC(N)=N)=N;;;
8;ClC(C=C1)=CC=C1C2=C(/C=N/NC3=NCCN3)N4C(C=CN5C4=NC(C6=CC=CC=C6)=C5/C=N/NC7=NCCN7)=N2;20.2 ± 1.0;23.5 ± 5.1;23.22 ± 6.92
9;NC(N/N=C/C1=C(C2=CC=CC=C2)N=C(N31)C=CN4C3=NC(C5=CC=C(Cl)C=C5)=C4/C=N/NC(N)=N)=N;;;
10;ClC(C=C1)=CC=C1C2=C(/C=N/NC3=NCCN3)N4C=CC5=NC(C6=CC=CC=C6)=C(/C=N/NC7=NCCN7)N5C4=N2;;;
11;NC(N/N=C/C1=C(C2=CC=C(Cl)C=C2)N=C(N31)C=CN4C3=NC(C5=CC=C(Cl)C=C5)=C4/C=N/NC(N)=N)=N;;;
12;ClC(C=C1)=CC=C1C2=C(/C=N/NC3=NCCN3)N4C(C=CN5C4=NC(C6=CC=C(Cl)C=C6)=C5/C=N/NC7=NCCN7)=N2;;;
13;N12C=CC3=NC(C4=CSC=C4)=C(/C=N/NC5=NCCN5)N3C1=NC(C6=CSC=C6)=C2/C=N/NC7=NCCN7;;;
14;O=CC1=C(C2=CC=C(C)C=C2)N=C(N1C=C3)N4C3=NC(C5=CC=C(C)C=C5)=C4/C=N/NC6=NCCN6;;;
15;O=CC1=C(C2=CC=CC=C2)N=C(N1C=C3)N4C3=NC(C5=CC=CC=C5)=C4/C=N/NC(N)=N;2.6 ± 0.87;1.9 ± 0.33;2.29 ± 0.56
16;O=CC1=C(C2=CSC=C2)N=C(N1C=C3)N4C3=NC(C5=CSC=C5)=C4/C=N/NC(N)=N;;;
17;O=CC1=C(C2=CC=C(C)C=C2)N=C(N1C=C3)N4C3=NC(C5=CC=CC=C5)=C4/C=N/NC(N)=N;;;
18;O=CC1=C(C2=CC=C(C)C=C2)N=C(N1C=C3)N4C3=NC(C5=CC=C(C)C=C5)=C4/C=N/NC(N)=N;;;
19;OCC1=C(C2=CC=CC=C2)N=C(N1C=C3)N4C3=NC(C5=CC=CC=C5)=C4/C=N/NC6=NCCN6;24.5 ± 1.2;12.1 ± 2.5;5.62 ± 0.93
20;NC(N/N=C/C1=C(C2=CC=CC=C2)N=C(N31)C=CN4C3=NC(C5=CC=CC=C5)=C4CO)=N;14.3 ± 9.3;35.7 ± 0.67;24.52 ± 10.06