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: | 42 | |
|---|---|---|
| Name: | Compound 42 | |
| Description: | Original numeration in publication: 10d | |
| Labels: | Training_set, Pyridines | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H18N4O2/c1-29-22-11-15(9-10-21(22)28)18-12-20(26-23(27-25)19(18)13-24)17-8-4-6-14-5-2-3-7-16(14)17/h2-12,28H,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 |
| 9.19355 |
Eq1: VEGFR-2 inhibition (Data used to train model) |