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: | 183 | |
|---|---|---|
| Name: | Compound 183 | |
| Description: | Original numeration in publication: 7a | |
| Labels: | Training_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H27N5O/c33-27(29-20-11-5-2-6-12-20)30-22-17-15-21(16-18-22)28-26-24-14-8-7-13-23(24)25(31-32-26)19-9-3-1-4-10-19/h1,3-4,7-10,13-18,20H,2,5-6,11-12H2,(H,28,32)(H2,29,30,33) |
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. N-Substituted-4-phenylphthalazin-1-amine-derived VEGFR-2 inhibitors: Design, synthesis, molecular docking, and anticancer evaluation studies. Arch. Pharm. (Weinheim) 2021, 354, e2000219. https://doi.org/10.1002/ardp.202000219 |
| 6.65769 |
Eq1: VEGFR-2 inhibition (Data used to train model) |