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: | 105 | |
|---|---|---|
| Name: | Compound 105 | |
| Description: | Original numeration in publication: 7 | |
| Labels: | Training_set, Quinoline, and, isatin | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H17N3O5S/c1-30-16-7-8-17-13(10-16)9-14(20(27)24-17)11-18-21(28)25(22(29)31-18)12-19(26)23-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,23,26)(H,24,27)/b18-11- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.86 |
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 |
| 6.76514 |
Eq1: VEGFR-2 inhibition (Data used to train model) |