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: | 214 | |
|---|---|---|
| Name: | Compound 214 | |
| Description: | Original numeration in publication: 10k | |
| Labels: | Training_set, Quinazolines | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H16ClN7O/c24-19-7-3-1-5-16(19)13-25-30-22(32)15-9-11-17(12-10-15)27-23-28-20-8-4-2-6-18(20)21-29-26-14-31(21)23/h1-14H,(H,27,28)(H,30,32)/b25-13+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.27 |
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 |
| 6.71383 |
Eq1: VEGFR-2 inhibition (Data used to train model) |