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: | 111 | |
|---|---|---|
| Name: | Compound 111 | |
| Description: | Original numeration in publication: B-1 | |
| Labels: | Training_set, Nicotinamide-pyridine | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H18N4O2/c1-15(24-25-21(27)17-6-3-2-4-7-17)16-9-11-19(12-10-16)23-20(26)18-8-5-13-22-14-18/h2-14H,1H3,(H,23,26)(H,25,27)/b24-15+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.1 |
Yousef, R. G.; Ibrahim, A.; Khalifa, M. M. a. E., W. M.; Gobaara, I. M. M.; Mehany, A. B. M. a. E., E. B.; Alsfouk, A. A.; Metwaly, A. M. a. E., I. H. Discovery of new nicotinamides as apoptotic VEGFR-2 inhibitors: virtual screening, synthesis, anti-proliferative, immunomodulatory, ADMET, toxicity, and molecular dynamic simulation studies. J. Enzyme Inhib. Med. Chem. 2022, 37, 1389–1403. https://doi.org/10.1080/14756366.2022.2070744 |
| 7.2042 |
Eq1: VEGFR-2 inhibition (Data used to train model) |