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: | 102 | |
|---|---|---|
| Name: | Compound 102 | |
| Description: | Original numeration in publication: 7 | |
| Labels: | Training_set, Nicotinamide-pyridine | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H16N4O3/c25-18-6-2-1-4-15(18)13-22-24-20(27)14-7-9-17(10-8-14)23-19(26)16-5-3-11-21-12-16/h1-13,25H,(H,23,26)(H,24,27)/b22-13+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.89 |
Elkaeed, E. B.; Yousef, R. G.; Khalifa, M. M. a. I., A.; Mehany, A. B. M.; Gobaara, I. M. M. a. A., B. A.; Eldehna, W. M.; Metwaly, A. M. a. E., I. H.; El-Zahabi, M. A. Discovery of new VEGFR-2 inhibitors: Design, synthesis, anti-proliferative evaluation, docking, and MD simulation studies. Molecules 2022, 27, 6203. https://doi.org/10.3390/molecules27196203 |
| 7.11706 |
Eq1: VEGFR-2 inhibition (Data used to train model) |