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:	122
	Name:	Compound 122
	Description:	Original numeration in publication: 11e
	Labels:	Test_set, Benzylquinazoline
	CAS:
	InChi Code:	InChI=1S/C32H27N5O4/c1-22-11-13-23(14-12-22)19-33-35-30(39)25-15-17-26(18-16-25)34-29(38)21-37-31(40)27-9-5-6-10-28(27)36(32(37)41)20-24-7-3-2-4-8-24/h2-19H,20-21H2,1H3,(H,34,38)(H,35,39)/b33-19+

Properties

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

Value	Source or prediction
6.92	El-Adl, K.; El-Helby, A.-G. A.; Sakr, H. a. E.-H., S. S. A. Design, synthesis, molecular docking, and anticancer evaluations of 1-benzylquinazoline-2,4(1H,3H)-dione bearing different moieties as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2020, 353, e2000068. https://doi.org/10.1002/ardp.202000068
6.83064	Eq1: VEGFR-2 inhibition (Data used to validate model)