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: | 16 | |
|---|---|---|
| Name: | Compound 16 | |
| Description: | Original numeration in publication: 11e | |
| Labels: | Test_set, Benzoxazole/benzothiazole | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H15N5O3S2/c1-29-13-8-6-12(7-9-13)18-14(10-22)19(28)26-20(25-18)30-11-17(27)24-21-23-15-4-2-3-5-16(15)31-21/h2-9H,11H2,1H3,(H,23,24,27)(H,25,26,28) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.52 |
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 |
| 8.79749 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |