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: | 47 | |
|---|---|---|
| Name: | Compound 47 | |
| Description: | Original numeration in publication: 11c | |
| Labels: | Training_set, Pyridines | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H15ClN4/c23-18-9-7-15(8-10-18)19-12-21(26-22(27-25)20(19)13-24)17-6-5-14-3-1-2-4-16(14)11-17/h1-12H,25H2,(H,26,27) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.6 |
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 |
| 9.13141 |
Eq1: VEGFR-2 inhibition (Data used to train model) |