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: | 78 | |
|---|---|---|
| Name: | Compound 78 | |
| Description: | Original numeration in publication: 30b | |
| Labels: | Training_set, Quinoxalines | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H28N4O2S/c1-16-24(28-21-10-6-5-9-20(21)25-16)31-15-22(29)26-19-13-11-17(12-14-19)23(30)27-18-7-3-2-4-8-18/h5-6,9-14,18,24,28H,2-4,7-8,15H2,1H3,(H,26,29)(H,27,30)/t24-/m1/s1 |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.06 |
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 |
| 7.52783 |
Eq1: VEGFR-2 inhibition (Data used to train model) |