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: | 148 | |
|---|---|---|
| Name: | Compound 148 | |
| Description: | Original numeration in publication: 7e | |
| Labels: | Training_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H26N6OS/c1-2-3-17-27-26(34)32-31-25(33)19-13-15-20(16-14-19)28-24-22-12-8-7-11-21(22)23(29-30-24)18-9-5-4-6-10-18/h4-16H,2-3,17H2,1H3,(H,28,30)(H,31,33)(H2,27,32,34) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7 |
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 |
| 6.80238 |
Eq1: VEGFR-2 inhibition (Data used to train model) |