Zukic, S.; Ivanova, L.; Zusinaite, E.; Merits, A.; Maran, U. Discovery of a Novel Phthalazine-Based VEGFR-2 Inhibitor by Machine Learning Analysis of Diverse Chemical Space with Favorable Pharmacophores and Its Evaluation in Glioblastoma Cell Lines. Results in Chemistry, Under revision
Compound
| ID: | 171 | |
|---|---|---|
| Name: | Compound 171 | |
| Description: | Original numeration in publication: 11 | |
| Labels: | Training_set, Thiazolidine-2, 4-dione | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H20ClN3O4S/c1-16-2-10-21(11-3-16)29-24(32)18-6-12-20(13-7-18)28-23(31)15-30-25(33)22(35-26(30)34)14-17-4-8-19(27)9-5-17/h2-14H,15H2,1H3,(H,28,31)(H,29,32)/b22-14- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.72 |
El-Adl, K.; El-Helby, A.-G. A.; Sakr, H. a. A., R. R.; Mahdy, H. A.; Nasser, M. a. A., H. S.; El-Hddad, S. S. A. Design, synthesis, molecular docking, anticancer evaluations, and in silico pharmacokinetic studies of novel 5-[(4-chloro/2,4-dichloro)benzylidene]thiazolidine-2,4-dione derivatives as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2021, 354, e2000279. https://doi.org/10.1002/ardp.202000279 |
| 6.77235 |
Eq1: VEGFR-2 inhibition (Data used to train model) |