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:	146
	Name:	Compound 146
	Description:	Original numeration in publication: 7c
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C24H22N6OS/c1-2-25-24(32)30-29-23(31)17-12-14-18(15-13-17)26-22-20-11-7-6-10-19(20)21(27-28-22)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,26,28)(H,29,31)(H2,25,30,32)

Properties

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

Value	Source or prediction
6.77	El-Adl, K.; Ibrahim, M. K.; Khedr, F. a. A., H. S.; Eissa, I. H. Design, synthesis, docking, and anticancer evaluations of phthalazines as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2022, 355, e2100278. https://doi.org/10.1002/ardp.202100278
6.86249	Eq1: VEGFR-2 inhibition (Data used to train model)