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: | 210 | |
|---|---|---|
| Name: | Compound 210 | |
| Description: | Original numeration in publication: 8b | |
| Labels: | Test_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H15N7S/c1-2-7-14-13(21)18-16-11-9-5-3-4-6-10(9)12-17-15-8-20(12)19-11/h3-6,8H,2,7H2,1H3,(H,16,19)(H2,14,18,21) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.04 |
El-Helby, A.-G. A.; Ayyad, R. R. A.; Sakr, H. a. E.-A., K.; Ali, M. M.; Khedr, F. Design, synthesis, molecular docking, and anticancer activity of phthalazine derivatives as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2017, 350, 1700240. https://doi.org/10.1002/ardp.201700240 |
| 6.36897 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |