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: | 179 | |
|---|---|---|
| Name: | Compound 179 | |
| Description: | Original numeration in publication: 4a | |
| Labels: | Training_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H14N4O2/c25-24(26)16-12-10-15(11-13-16)21-20-18-9-5-4-8-17(18)19(22-23-20)14-6-2-1-3-7-14/h1-13H,(H,21,23) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.02 |
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 |
| 6.08312 |
Eq1: VEGFR-2 inhibition (Data used to train model) |