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: | 125 | |
|---|---|---|
| Name: | Compound 125 | |
| Description: | Original numeration in publication: 9 | |
| Labels: | Training_set, Thiazolidine‐2, 4‐dione | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H15ClN2O4S/c1-12(24)14-4-8-16(9-5-14)22-18(25)11-23-19(26)17(28-20(23)27)10-13-2-6-15(21)7-3-13/h2-10H,11H2,1H3,(H,22,25)/b17-10- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.47 |
El-Adl, K.; Sakr, H.; El-Hddad, S. S. A. a. E.-H., A.-G. A.; Nasser, M.; Abulkhair, H. S. Design, synthesis, docking, ADMET profile, and anticancer evaluations of novel thiazolidine-2,4-dione derivatives as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2021, 354, e2000491. https://doi.org/10.1002/ardp.202000491 |
| 6.52022 |
Eq1: VEGFR-2 inhibition (Data used to train model) |