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: | 108 | |
|---|---|---|
| Name: | Compound 108 | |
| Description: | Original numeration in publication: 13 | |
| Labels: | Training_set, Quinoline, and, isatin | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H13N3O4S/c23-14(20-11-6-2-1-3-7-11)10-22-18(25)16(27-19(22)26)15-12-8-4-5-9-13(12)21-17(15)24/h1-9H,10H2,(H,20,23)(H,21,24)/b16-15- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.16 |
Elkaeed, E. B.; Taghour, M. S.; Mahdy, H. A. a. E., W. M.; El-Deeb, N. M.; Kenawy, A. M.; A Alsfouk, B.; Dahab, M. A.; Metwaly, A. M. a. E., I. H.; El-Zahabi, M. A. New quinoline and isatin derivatives as apoptotic VEGFR-2 inhibitors: design, synthesis, anti-proliferative activity, docking, ADMET, toxicity, and MD simulation studies. J. Enzyme Inhib. Med. Chem. 2022, 37, 2191–2205. https://doi.org/10.1080/14756366.2022.2110869 |
| 7.13309 |
Eq1: VEGFR-2 inhibition (Data used to train model) |