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: | 103 | |
|---|---|---|
| Name: | Compound 103 | |
| Description: | Original numeration in publication: 8 | |
| Labels: | Training_set, Nicotinamide-pyridine | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H17N5O2/c28-21(16-4-3-11-23-12-16)26-18-9-7-15(8-10-18)22(29)27-25-14-17-13-24-20-6-2-1-5-19(17)20/h1-14,24H,(H,26,28)(H,27,29)/b25-14+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.64 |
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 |
| 7.3797 |
Eq1: VEGFR-2 inhibition (Data used to train model) |