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: | 12 | |
|---|---|---|
| Name: | Compound 12 | |
| Description: | Original numeration in publication: 9e | |
| Labels: | Training_set, Benzoxazole/benzothiazole | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H12FN3O3S2/c20-12-7-5-11(6-8-12)9-15-17(25)23(19(26)28-15)10-16(24)22-18-21-13-3-1-2-4-14(13)27-18/h1-9H,10H2,(H,21,22,24)/b15-9- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.72 |
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 |
| 7.07038 |
Eq1: VEGFR-2 inhibition (Data used to train model) |