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: | 202 | |
|---|---|---|
| Name: | Compound 202 | |
| Description: | Original numeration in publication: 6b | |
| Labels: | Training_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H11ClN6/c17-14-8-4-1-5-11(14)9-18-20-15-12-6-2-3-7-13(12)16-21-19-10-23(16)22-15/h1-10H,(H,20,22)/b18-9+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.88 |
El-Helby, A.-G. A.; Ayyad, R. R. A.; Sakr, H. a. E.-A., K.; Ali, M. M.; Khedr, F. Design, synthesis, molecular docking, and anticancer activity of phthalazine derivatives as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2017, 350, 1700240. https://doi.org/10.1002/ardp.201700240 |
| 6.07029 |
Eq1: VEGFR-2 inhibition (Data used to train model) |