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: | 213 | |
|---|---|---|
| Name: | Compound 213 | |
| Description: | Original numeration in publication: 10i | |
| Labels: | Training_set, Quinazolines | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H17N7O2/c31-20-8-4-1-5-16(20)13-24-29-22(32)15-9-11-17(12-10-15)26-23-27-19-7-3-2-6-18(19)21-28-25-14-30(21)23/h1-14,31H,(H,26,27)(H,29,32)/b24-13+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.01 |
Abdallah, A. E.; Eissa, S. I.; Al Ward, M. M. S.; Mabrouk, R. R.; Mehany, A. B. M. a. E.-Z., M. A. Design, synthesis and molecular modeling of new quinazolin-4(3H)-one based VEGFR-2 kinase inhibitors for potential anticancer evaluation. Bioorg. Chem. 2021, 109, 104695. https://doi.org/10.1016/j.bioorg.2021.104695 |
| 6.67587 |
Eq1: VEGFR-2 inhibition (Data used to train model) |