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: | 8 | |
|---|---|---|
| Name: | Compound 8 | |
| Description: | Original numeration in publication: 4b | |
| Labels: | Test_set, Benzoxazole/benzothiazole | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H14N4O2S2/c23-15(10-11-25-18-19-13-8-4-5-9-14(13)24-18)20-17-22-21-16(26-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,22,23) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.89 |
El-Helby, A.-G. A.; Sakr, H.; Eissa, I. H. a. A.-K., A. A.; El-Adl, K. Benzoxazole/benzothiazole-derived VEGFR-2 inhibitors: Design, synthesis, molecular docking, and anticancer evaluations. Arch. Pharm. (Weinheim) 2019, 352, e1900178. https://doi.org/10.1002/ardp.201900178 |
| 6.62653 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |