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: | 33 | |
|---|---|---|
| Name: | Compound 33 | |
| Description: | Original numeration in publication: 7a | |
| Labels: | Training_set, Pyridines | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H15N3/c23-14-20-19(16-7-2-1-3-8-16)13-21(25-22(20)24)18-11-10-15-6-4-5-9-17(15)12-18/h1-13H,(H2,24,25) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.25 |
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 |
| 9.2199 |
Eq1: VEGFR-2 inhibition (Data used to train model) |