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Table 1 The inhibitory concentration of parthenolide derivatives for template molecule 1

From: QSAR, molecular docking studies, ligand-based design and pharmacokinetic analysis on Maternal Embryonic Leucine Zipper Kinase (MELK) inhibitors as potential anti-triple-negative breast cancer (MDA-MB-231 cell line) drug compounds

No. R1 R2 R3 Observed activities (µM) Calculated activities pIC50
1 H H H 1.35 5.8697
2 CF3 H H 0.74 6.1308
3 F H H 1.80 5.7447
4 Cl H H 1.42 5.8477
5 Br H H 1.33 5.8761
6 Me H H 1.79 5.7471
7 OMe H H 0.46 6.3372
8 OEt H H 0.34 6.4685
9 H CF3 H 0.83 6.0809
10 H F H 1.73 5.7610
11 H Cl H 1.78 5.7496
12 H Br H 1.64 5.7852
13 H Me H 1.08 5.9666
14 H OMe H 1.84 5.7352
15 H H CF3 2.52 5.5986
16 H H F 1.32 5.8794
17 H H Cl 1.22 5.9136
18 H H Br 1.02 5.9914
19 H H Me 2.27 5.6430
20 H H i-Pr 1.33 5.8761
21 H H OMe 1.73 5.7610
22 H H OEt 1.58 5.8013
23 H H OAc 1.15 5.9393
24 H H NO2 1.93 5.7144
25 H H CN 1.80 5.7447
26 H H OH 1.89 5.7235
27 H OMe OH 2.01 5.6968