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: | 82 | |
|---|---|---|
| Name: | Compound 82 | |
| Description: | Original numeration in publication: 30f | |
| Labels: | Training_set, Quinoxalines | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H22N4O2S/c1-16-7-3-4-8-20(16)28-24(31)18-11-13-19(14-12-18)27-23(30)15-32-25-17(2)26-21-9-5-6-10-22(21)29-25/h3-14H,15H2,1-2H3,(H,27,30)(H,28,31) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.31 |
Alanazi, M. M.; Eissa, I. H.; Alsaif, N. A. a. O., A. J.; Alanazi, W. A.; Alasmari, A. F. a. A., H.; Elkady, H.; Elwan, A. Design, synthesis, docking, ADMET studies, and anticancer evaluation of new 3-methylquinoxaline derivatives as VEGFR-2 inhibitors and apoptosis inducers. J. Enzyme Inhib. Med. Chem. 2021, 36, 1760–1782. https://doi.org/10.1080/14756366.2021.1956488 |
| 7.61346 |
Eq1: VEGFR-2 inhibition (Data used to train model) |