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: | 9 | |
|---|---|---|
| Name: | Compound 9 | |
| Description: | Original numeration in publication: 4c | |
| Labels: | Training_set, Benzoxazole/benzothiazole | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H16N4O2S2/c1-12-7-8-15-14(11-12)20-19(25-15)26-10-9-16(24)21-18-23-22-17(27-18)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,21,23,24) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.92 |
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 |
| 6.49509 |
Eq1: VEGFR-2 inhibition (Data used to train model) |