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: | 17 | |
|---|---|---|
| Name: | Compound 17 | |
| Description: | Original numeration in publication: 4a | |
| Labels: | Test_set, Pyridines | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H14N2O/c23-14-20-19(16-7-2-1-3-8-16)13-21(24-22(20)25)18-12-6-10-15-9-4-5-11-17(15)18/h1-13H,(H,24,25) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.34 |
AbdelHaleem, A.; Mansour, A. O.; AbdelKader, M. a. A., R. K. Selective VEGFR-2 inhibitors: Synthesis of pyridine derivatives, cytotoxicity and apoptosis induction profiling. Bioorg. Chem. 2020, 103, 104222. https://doi.org/10.1016/j.bioorg.2020.104222 |
| 8.80346 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |