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: | 185 | |
|---|---|---|
| Name: | Compound 185 | |
| Description: | Original numeration in publication: 8a | |
| Labels: | Test_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H23N5S/c1-2-16-25-24(30)27-19-14-12-18(13-15-19)26-23-21-11-7-6-10-20(21)22(28-29-23)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3,(H,26,29)(H2,25,27,30) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.46 |
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 |
| 6.45559 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |