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: | 50 | |
|---|---|---|
| Name: | Compound 50 | |
| Description: | Original numeration in publication: 11f | |
| Labels: | Training_set, Pyridines | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H20N4O2/c1-29-22-10-9-17(12-23(22)30-2)19-13-21(27-24(28-26)20(19)14-25)18-8-7-15-5-3-4-6-16(15)11-18/h3-13H,26H2,1-2H3,(H,27,28) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.36 |
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 |
| 9.40815 |
Eq1: VEGFR-2 inhibition (Data used to train model) |