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: | 65 | |
|---|---|---|
| Name: | Compound 65 | |
| Description: | Original numeration in publication: 11c | |
| Labels: | Training_set, Quinoxalines | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H22ClN5O3/c1-16(30-31-25(34)19-6-5-7-20(27)14-19)18-10-12-21(13-11-18)29-24(33)15-32-23-9-4-3-8-22(23)28-17(2)26(32)35/h3-14H,15H2,1-2H3,(H,29,33)(H,31,34)/b30-16+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.98 |
El-Adl, K.; Sakr, H. M.; Yousef, R. G.; Mehany, A. B. M.; Abulkhair, H. S.; Eissa, I. H. New quinoxalin-2(1H)-one-derived VEGFR-2 inhibitors: Design, synthesis, in vitro anticancer evaluations, in silico ADMET, and docking studies. Arch. Pharm. (Weinheim) 2022, 355, e2200048. https://doi.org//10.1002/ardp.202200048 |
| 6.56837 |
Eq1: VEGFR-2 inhibition (Data used to train model) |