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:	208
	Name:	Compound 208
	Description:	Original numeration in publication: 7a
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C16H19N7O/c24-16(18-11-6-2-1-3-7-11)21-19-14-12-8-4-5-9-13(12)15-20-17-10-23(15)22-14/h4-5,8-11H,1-3,6-7H2,(H,19,22)(H2,18,21,24)

Properties

pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]

Value	Source or prediction
6.96	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
6.59156	Eq1: VEGFR-2 inhibition (Data used to train model)