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: | 49 | |
|---|---|---|
| Name: | Compound 49 | |
| Description: | Original numeration in publication: 11e | |
| Labels: | Training_set, Pyridines | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H18N4O/c1-28-19-10-8-16(9-11-19)20-13-22(26-23(27-25)21(20)14-24)18-7-6-15-4-2-3-5-17(15)12-18/h2-13H,25H2,1H3,(H,26,27) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.26 |
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 |
| 9.43142 |
Eq1: VEGFR-2 inhibition (Data used to train model) |