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: | 137 | |
|---|---|---|
| Name: | Compound 137 | |
| Description: | Original numeration in publication: 6b | |
| Labels: | Test_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H20ClN5O/c29-25-13-7-4-10-21(25)18-30-34-28(35)20-14-16-22(17-15-20)31-27-24-12-6-5-11-23(24)26(32-33-27)19-8-2-1-3-9-19/h1-18H,(H,31,33)(H,34,35)/b30-18+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.14 |
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 |
| 6.30057 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |