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:	119
	Name:	Compound 119
	Description:	Original numeration in publication: 11b
	Labels:	Training_set, Benzylquinazoline
	CAS:
	InChi Code:	InChI=1S/C31H24ClN5O4/c32-24-14-10-21(11-15-24)18-33-35-29(39)23-12-16-25(17-13-23)34-28(38)20-37-30(40)26-8-4-5-9-27(26)36(31(37)41)19-22-6-2-1-3-7-22/h1-18H,19-20H2,(H,34,38)(H,35,39)/b33-18+

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
6.51808	Eq1: VEGFR-2 inhibition (Data used to train model)