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: | 109 | |
|---|---|---|
| Name: | Compound 109 | |
| Description: | Original numeration in publication: 14 | |
| Labels: | Training_set, Quinoline, and, isatin | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H15N3O5S/c1-28-12-8-6-11(7-9-12)21-15(24)10-23-19(26)17(29-20(23)27)16-13-4-2-3-5-14(13)22-18(16)25/h2-9H,10H2,1H3,(H,21,24)(H,22,25)/b17-16- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.07 |
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 |
| 7.14972 |
Eq1: VEGFR-2 inhibition (Data used to train model) |