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: | 114 | |
|---|---|---|
| Name: | Compound 114 | |
| Description: | Original numeration in publication: 6a | |
| Labels: | Training_set, Benzylquinazoline | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H21N3O5/c1-33-24(31)18-11-13-19(14-12-18)26-22(29)16-28-23(30)20-9-5-6-10-21(20)27(25(28)32)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,29) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.6 |
El-Adl, K.; El-Helby, A.-G. A.; Sakr, H. a. E.-H., S. S. A. Design, synthesis, molecular docking, and anticancer evaluations of 1-benzylquinazoline-2,4(1H,3H)-dione bearing different moieties as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2020, 353, e2000068. https://doi.org/10.1002/ardp.202000068 |
| 6.56726 |
Eq1: VEGFR-2 inhibition (Data used to train model) |