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: | 77 | |
|---|---|---|
| Name: | Compound 77 | |
| Description: | Original numeration in publication: 30a | |
| Labels: | Training_set, Quinoxalines | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H26N4O2S/c1-14-21(25-18-8-6-5-7-17(18)23-14)29-13-19(27)24-16-11-9-15(10-12-16)20(28)26-22(2,3)4/h5-12,21,25H,13H2,1-4H3,(H,24,27)(H,26,28)/t21-/m1/s1 |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.53 |
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 |
| 7.52246 |
Eq1: VEGFR-2 inhibition (Data used to train model) |