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: | 104 | |
|---|---|---|
| Name: | Compound 104 | |
| Description: | Original numeration in publication: 10 | |
| Labels: | Test_set, Nicotinamide-pyridine | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H15N5O2/c1-10(19-20-15(16)22)11-4-6-13(7-5-11)18-14(21)12-3-2-8-17-9-12/h2-9H,1H3,(H,18,21)(H3,16,20,22)/b19-10+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.2 |
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 |
| 7.72274 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |