Compound,SMILES,DHODH IC50 (µM),cLogP,LipE,HCT116 IC50 (µM),MiaPaCa-2 IC50 (µM),HL-60 IC50 (µM)
1 (Breq),CC1=C(N=C2C=CC(=CC2=C1C(=O)O)F)C3=CC=C(C=C3)C4=CC=CC=C4F,0.00730 ± 0.0031,5.94,2.2,0.679 ± 0.19,1.69 ± 0.69,0.544 ± 0.051
3,O=C(C1=CC(C2=CC=C(C3CCCCC3)C=C2)=NC4=CC=CC=C41)O,0.250 ± 0.11,6.49,0.11,4.22 ± 0.85,5.88 ± 3.9,
4,O=C(C1=CC(C2=CC=C(C3CCCCC3)C=C2)=NC4=CC=CC=C41)OC,> 200,6.72,NA,42.6 ± 22,37.1 ± 11,
5,O=C(C1=CC(C2=CC=C(N3CCCCC3)C=C2)=NC4=CC=CC=C41)O,8.07 ± 1.1,4.71,0.38,7.23 ± 1.8,16.7 ± 4.5,
6,O=C(C1=CC(C2=CC=C(N3CCCCC3)C=C2)=NC4=CC=CC=C41)OC,> 200,4.93,NA,38.2 ± 5.5,31.8 ± 6.0,
7,O=C(C1=CC(C2=CC=C(N3CCOCC3)C=C2)=NC4=CC=CC=C41)O,> 200,3.23,NA,> 100,> 100,
8,CC(C)C(C=C1)=CC=C1C2=NC3=CC=CC=C3C(C(O)=O)=C2,3.41 ± 0.43,5.3,0.17,19.1 ± 4.1,24.2 ± 5.2,
9,CC(C)CC(C=C1)=CC=C1C2=NC3=CC=CC=C3C(C(O)=O)=C2,1.04 ± 0.76,5.83,0.15,8.00 ± 1.9,14.5 ± 7.3,
10,O=C(C1=CC(C2=CC=CC=C2)=NC3=CC=CC=C31)O,144 ± 32,3.87,-0.03,> 100,> 100,
11,O=C(C1=CC(C2=CC=C(C3=CC=CC=C3)C=C2)=NC4=CC=CC=C41)O,0.0510 ± 0.027,5.76,1.53,0.344 ± 0.18,2.16 ± 1.3,3.51 ± 1.9
12,O=C(C1=CC(C2=CC=C(C3=CC=CC=C3)C=C2)=NC4=CC=CC=C41)OC,> 200,5.98,NA,6.90 ± 2.5,11.5 ± 6.0,
13,O=C(C1=CC(C2=CC=C(C3=NC=CC=C3)C=C2)=NC4=CC=CC=C41)O,10.1 ± 2.4,4.47,0.53,39.6 ± 14,49.3 ± 36,
14,O=C(C1=CC(C2=CC=C(C3=CN=CC=C3)C=C2)=NC4=CC=CC=C41)O,0.391 ± 0.090,4.26,2.15,20.9 ± 6.4,32.8 ± 7.0,
15,O=C(C1=CC(C2=CC=C(C3=CN=CC=C3)C=C2)=NC4=CC=CC=C41)OC,> 200,4.49,NA,6.15 ± 2.9,6.43 ± 3.0,
16,O=C(C1=CC(C2=CC=C(C3=CC=NC=C3)C=C2)=NC4=CC=CC=C41)O,7.55 ± 1.3,4.26,0.86,33.6 ± 2.6,68.1 ± 27,
17,O=C(C1=CC(C2=CC=C(C3=C(OC)N=CC=C3)C=C2)=NC4=CC=CC=C41)O,0.165 ± 0.086,4.02,2.76,5.60 ± 0.88,13.6 ± 2.7,
18,O=C(C1=CC(C2=CC=C(C3=C(OC)C=CC=C3)C=C2)=NC4=CC=CC=C41)O,0.127 ± 0.022,5.12,1.78,2.85 ± 1.1,7.45 ± 2.8,
19,O=C(C1=CC(C2=CC=C(C3=CN=CN=C3)C=C2)=NC4=CC=CC=C41)O,> 200,2.76,NA,> 50,> 50,
20,O=C(C1=CC(C2=CC=C(C3=NN=CC=C3)C=C2)=NC4=CC=CC=C41)O,8.21 ± 2.8,3.24,1.85,> 50,> 50,
21,O=C(C1=CC(C2=CC=C(C3=NC=CC=N3)C=C2)=NC4=CC=CC=C41)O,> 200,2.97,NA,> 50,> 50,
22,O=C(C1=CC(C2=CC=C(C3=C(C(F)(F)F)N=CC=C3)C=C2)=NC4=CC=CC=C41)O,0.148 ± 0.021,5.14,1.69,4.63 ± 1.1,8.84 ± 3.8,
23,O=C(C1=CC(C2=CC=C(C3=CN=CC=C3C(F)(F)F)C=C2)=NC4=CC=CC=C41)O,1.43 ± 0.76,5.14,0.7,3.87 ± 1.0,8.71 ± 3.2,
24,O=C(C1=CC(C2=CC=C(C3=CN=CC=C3C(F)(F)F)C=C2)=NC4=CC=CC=C41)OC,> 50,5.37,NA,NT,NT,
25,CC1=CC=NC=C1C(C=C2)=CC=C2C3=NC4=CC=CC=C4C(C(O)=O)=C3,0.373 ± 0.22,4.46,1.97,10.8 ± 2.7,17.9 ± 5.9,
26,CC(N=CC=C1)=C1C(C=C2)=CC=C2C3=NC4=CC=CC=C4C(C(O)=O)=C3,0.0221 ± 0.020,4.46,3.2,10.0 ± 0.85,18.2 ± 6.0,11.6 ± 0.74
27,FC(C=C1)=NC=C1C(C=C2)=CC=C2C3=NC4=CC=CC=C4C(C(O)=O)=C3,12.5 ± 1.1,4.4,0.5,16.8 ± 2.9,> 100,
28,FC(N=CC=C1)=C1C(C=C2)=CC=C2C3=NC4=CC=CC=C4C(C(O)=O)=C3,1.42 ± 0.37,4.4,1.45,11.2 ± 2.6,32.1 ± 24,
29,ClC(N=CC=C1)=C1C(C=C2)=CC=C2C3=NC4=CC=CC=C4C(C(O)=O)=C3,0.0327 ± 0.021,4.72,2.77,3.30 ± 0.75,7.13 ± 1.4,7.12 ± 2.0
30,ClC(N=C(C)C=C1)=C1C(C=C2)=CC=C2C3=NC4=CC=CC=C4C(C(O)=O)=C3,0.235 ± 0.11,5.22,1.41,5.13 ± 3.1,14.2 ± 7.3,
31,O=C(C1=CC(C2=CC=C(N3C=NC=C3)C=C2)=NC4=CC=CC=C41)O,8.4 ± 3.2,3.52,1.56,> 100,> 100,
32,CC1=C(C(O)=O)C2=CC=CC=C2N=C1C3=CC=C(C4=CC=CC=C4)C=C3,0.0754 ± 0.017,5.66,1.46,8.51 ± 2.0,5.29 ± 1.1,
33,CC1=C(C(O)=O)C2=CC=CC=C2N=C1C3=CC=C(C4=C(F)N=CC=C4)C=C3,0.504 ± 0.25,4.3,2,21.3 ± 10,13.4 ± 2.6,
34,CC1=C(C(O)=O)C2=CC=CC=C2N=C1C3=CC=C(C4=C(F)N=C(C)C=C4)C=C3,2.48 ± 0.40,4.8,0.81,23.9 ± 6.7,31.6 ± 6.8,
35,CC1=C(C(O)=O)C2=CC=CC=C2N=C1C3=CC=C(C4=C(Cl)N=CC=C4)C=C3,0.0543 ± 0.037,4.62,2.65,6.44 ± 0.67,8.64 ± 4.3,15.3 ± 7.3
36,CC1=C(C(O)=O)C2=CC=CC=C2N=C1C3=CC=C(C4=C(Cl)N=C(C)C=C4)C=C3,0.184 ± 0.015,5.12,1.62,15.5 ± 3.3,7.70 ± 2.3,
37,CC1=C(C(O)=O)C2=CC(F)=CC=C2N=C1C3=CC=C(C4=C(F)N=CC=C4)C=C3,0.0794 ± 0.044,4.45,2.65,5.71 ± 1.1,23.6 ± 28,
38,CC1=C(C(O)=O)C2=CC(Cl)=CC=C2N=C1C3=CC=C(C4=C(F)N=CC=C4)C=C3,0.165 ± 0.035,5.02,1.76,5.43 ± 2.1,14.7 ± 6.9,
39,CC1=C(C(O)=O)C2=CC(C)=CC=C2N=C1C3=CC=C(C4=C(Cl)N=CC=C4)C=C3,0.0542 ± 0.012,5.12,2.15,11.1 ± 0.38,8.29 ± 3.1,
40,CC1=C(C(O)=O)C2=CC(F)=CC=C2N=C1C3=CC=C(C4=C(F)N=C(C)C=C4)C=C3,3.31 ± 0.17,4.95,0.53,33.7 ± 0.41,33.8 ± 13,
41,CC1=C(C(O)=O)C2=CC(F)=CC=C2N=C1C3=CC=C(C4=C(Cl)N=CC=C4)C=C3,0.00971 ± 0.0014,4.76,3.25,3.02 ± 0.35,7.18 ± 2.3,9.28 ± 2.2
42,CC1=C(C(O)=O)C2=CC(Cl)=CC=C2N=C1C3=CC=C(C4=C(Cl)N=CC=C4)C=C3,0.0360 ± 0.0058,5.34,2.1,4.36 ± 0.94,4.73 ± 2.8,
43,CC1=C(C(O)=O)C2=CC(F)=CC=C2N=C1C3=CC=C(C4=C(Cl)N=C(C)C=C4)C=C3,0.0262 ± 0.0018,5.27,2.31,1.98 ± 1.3,6.57 ± 5.0,4.81 ± 0.40
44,CC1=C(C(O)=O)C2=CC(Cl)=CC=C2N=C1C3=CC=C(C4=C(Cl)N=C(C)C=C4)C=C3,0.0744 ± 0.028,5.84,1.29,2.71 ± 1.3,7.56 ± 4.3,
45,CC1=C(C(O)=O)C2=CC=CN=C2N=C1C3=CC=C(C4=CC=CC=C4)C=C3,1.22 ± 0.49,4.16,1.75,> 100,> 100,
46,CC1=C(C(O)=O)C2=CC=NC=C2N=C1C3=CC=C(C4=CC=CC=C4)C=C3,0.0283 ± 0.0033,4.16,3.39,6.30 ± 7.0,4.50 ± 3.2,7.08 ± 3.2
47,CC1=C(C(O)=O)C2=CN=CC=C2N=C1C3=CC=C(C4=CC=CC=C4)C=C3,2.79 ± 1.3,4.16,1.39,26.7 ± 11,28.1 ± 8.1,
48,CC1=C(C(O)=O)C2=CC(C(F)(F)F)=NC=C2N=C1C3=CC=C(C4=CC=CC=C4)C=C3,0.0212 ± 0.0039,5.04,2.63,0.880 ± 0.13,2.18 ± 1.7,2.67 ± 0.22
49,CC4C(C2CCC(C1CCCNC1CL)CC2)NC3CNCCC3C4C(=O)O,0.259 ± 0.0035,3.13,3.46,> 100,> 100,
50,CC4CCC(C3CCC(C2NC1CNCCC1C(C(=O)O)C2C)CC3)C(CL)N4,5.26 ± 2.2,3.63,1.65,> 100,> 100,
51,CC4C(C2CCC(C1CCCNC1CL)CC2)NC3CNC(C(F)(F)F)CC3C4C(=O)O,0.201 ± 0.071,4.01,2.69,25.7 ± 6.3,21.5 ± 7.0,
52,CC4C(C2CCC(C1CCCCC1F)CC2)NC3CNC(C(F)(F)F)CC3C4C(=O)O,0.0118 ± 0.00090,5.19,2.74,0.333 ± 0.13,0.454 ± 0.14,0.401 ± 0.32