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Table 4 Experimental and predicted cytotoxic activities (pIC50) of compounds 132 against cancer cell lines

From: Discovery of novel 1,2,3-triazole derivatives as anticancer agents using QSAR and in silico structural modification

Compound HuCCA-1 HepG2 A549 MOLT-3
Exp. Pred. Exp. Pred. Exp. Pred. Exp. Pred.
1 −0.937 −1.004 −0.958 −1.571 −1.538 −1.345 a a
2 a a −1.760 −1.640 a a a a
3 a a −1.450 −1.543 a a −1.871 −1.797
4 a a −1.912 −1.514 a a a a
5 −1.944 −1.790 −2.002 −1.835 a a −1.505 −1.588
6 a a a a a a −1.788 −1.548
7 a a −1.619 −1.624 a a −1.535 −1.513
8 a a −1.694 −1.711 a a −0.945 −0.833
9 a a −1.760 −1.426 −1.899 −1.760 −0.965 −1.306
10 a a −1.538 −1.524 −1.592 −1.790 −1.014 −1.074
11 −1.207 −1.420 −1.095 −1.739 −1.292 −1.544 −1.949 −1.785
12 a a a a a a −1.027 −1.497
13 a a −1.378 −0.589 −1.260 −1.231 −1.785 −1.775
14 a a a a −1.448 −1.540 −1.241 −1.319
15 a a a a a a −1.004 −1.238
16 −1.711 −1.454 a a a a a a
17 a a −0.813 −1.241 a a a a
18 a a −1.782 −1.112 a a a a
19 a a a a −1.822 −1.498 a a
20 −1.479 −1.665 −1.281 −1.090 −1.173 −1.415 −1.340 −1.216
21 0.201 −0.306 −1.092 −0.858 0.244 −0.857 −1.270 −1.423
22 a a −0.722 −1.259 −1.771 −1.635 a a
23 −1.394 −1.051 a a −1.403 −1.252 −1.907 −1.640
24 −1.857 −2.031 −1.502 −1.431 −1.613 −1.524 a a
25 a a −0.410 −0.589 a a a a
26 a a −0.100 −0.859 a a −1.561 −1.604
27 −1.599 −1.652 −0.170 −0.456 −1.435 −1.449 a a
28 a a 0.252 −0.449 a a a a
29 −0.680 −0.173 −0.528 −0.590 −0.926 0.176 −1.070 −0.609
30 −1.493 −1.570 −1.097 −0.866 −1.503 −1.573 −1.533 −1.412
31 −1.882 −1.802 −1.617 −0.653 −1.504 −1.664 −0.765 −0.843
32 −1.602 −1.652 a a a a −0.740 −0.749
  1. Exp. experimental activity, Pred. predicted activity
  2. aCompounds determined to be experimentally inactive and were excluded from QSAR analysis