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: | 72 | |
|---|---|---|
| Name: | Compound 72 | |
| Description: | Original numeration in publication: 27d | |
| Labels: | Training_set, Quinoxalines | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H24N4O3/c1-16-7-6-8-17(2)24(16)29-25(32)19-11-13-20(14-12-19)28-23(31)15-30-22-10-5-4-9-21(22)27-18(3)26(30)33/h4-14H,15H2,1-3H3,(H,28,31)(H,29,32) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.66 |
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 |
| 7.25724 |
Eq1: VEGFR-2 inhibition (Data used to train model) |