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: | 1 | |
|---|---|---|
| Name: | Compound 1 | |
| Description: | Original numeration in publication: 5c | |
| Labels: | Training_set, Benzoxazoles | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H26N4O5S2/c28-21(14-15-33-23-26-19-8-4-5-9-20(19)32-23)24-17-10-12-18(13-11-17)34(30,31)27-22(29)25-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2,(H,24,28)(H2,25,27,29) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.1 |
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 |
| 6.8734 |
Eq1: VEGFR-2 inhibition (Data used to train model) |