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: | 207 | |
|---|---|---|
| Name: | Compound 207 | |
| Description: | Original numeration in publication: 6g | |
| Labels: | Training_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H16N6O/c1-12(13-7-5-6-10-16(13)25-2)20-21-17-14-8-3-4-9-15(14)18-22-19-11-24(18)23-17/h3-11H,1-2H3,(H,21,23)/b20-12+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.89 |
El-Helby, A.-G. A.; Ayyad, R. R. A.; Sakr, H. a. E.-A., K.; Ali, M. M.; Khedr, F. Design, synthesis, molecular docking, and anticancer activity of phthalazine derivatives as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2017, 350, 1700240. https://doi.org/10.1002/ardp.201700240 |
| 6.24455 |
Eq1: VEGFR-2 inhibition (Data used to train model) |