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: | 143 | |
|---|---|---|
| Name: | Compound 143 | |
| Description: | Original numeration in publication: 6k | |
| Labels: | Training_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H20N6O3/c35-28(33-29-18-19-10-16-23(17-11-19)34(36)37)21-12-14-22(15-13-21)30-27-25-9-5-4-8-24(25)26(31-32-27)20-6-2-1-3-7-20/h1-18H,(H,30,32)(H,33,35)/b29-18+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.05 |
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 |
| 6.40258 |
Eq1: VEGFR-2 inhibition (Data used to train model) |