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: | 124 | |
|---|---|---|
| Name: | Compound 124 | |
| Description: | Original numeration in publication: 8 | |
| Labels: | Test_set, Thiazolidine‐2, 4‐dione | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H15ClN2O3S/c1-12-2-8-15(9-3-12)21-17(23)11-22-18(24)16(26-19(22)25)10-13-4-6-14(20)7-5-13/h2-10H,11H2,1H3,(H,21,23)/b16-10- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.21 |
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 |
| 6.50991 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |