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: | 112 | |
|---|---|---|
| Name: | Compound 112 | |
| Description: | Original numeration in publication: C-6 | |
| Labels: | Training_set, Nicotinamide-pyridine | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H13N3O2/c1-10(17-19)11-4-6-13(7-5-11)16-14(18)12-3-2-8-15-9-12/h2-9,19H,1H3,(H,16,18)/b17-10+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.81 |
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 |
| 7.50914 |
Eq1: VEGFR-2 inhibition (Data used to train model) |