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: | 5 | |
|---|---|---|
| Name: | Compound 5 | |
| Description: | Original numeration in publication: 6b | |
| Labels: | Training_set, Benzoxazoles | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H20N4O4S3/c1-2-20-18(28)23-30(25,26)14-9-7-13(8-10-14)21-17(24)11-12-29-19-22-15-5-3-4-6-16(15)27-19/h3-10H,2,11-12H2,1H3,(H,21,24)(H2,20,23,28) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.57 |
El-Helby, A.-G. A.; Sakr, H.; Eissa, I. H. a. A., H.; Al-Karmalawy, A. A.; El-Adl, K. Design, synthesis, molecular docking, and anticancer activity of benzoxazole derivatives as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2019, 352, e1900113. https://doi.org/10.1002/ardp.201900113 |
| 7.11988 |
Eq1: VEGFR-2 inhibition (Data used to train model) |