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: | 147 | |
|---|---|---|
| Name: | Compound 147 | |
| Description: | Original numeration in publication: 7d | |
| Labels: | Training_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H24N6OS/c1-2-16-26-25(33)31-30-24(32)18-12-14-19(15-13-18)27-23-21-11-7-6-10-20(21)22(28-29-23)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3,(H,27,29)(H,30,32)(H2,26,31,33) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.85 |
El-Adl, K.; Ibrahim, M. K.; Khedr, F. a. A., H. S.; Eissa, I. H. Design, synthesis, docking, and anticancer evaluations of phthalazines as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2022, 355, e2100278. https://doi.org/10.1002/ardp.202100278 |
| 6.83725 |
Eq1: VEGFR-2 inhibition (Data used to train model) |