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:	116
	Name:	Compound 116
	Description:	Original numeration in publication: 8
	Labels:	Training_set, Benzylquinazoline
	CAS:
	InChi Code:	InChI=1S/C25H19N5O4S/c31-21(26-18-12-10-17(11-13-18)22-27-28-24(35)34-22)15-30-23(32)19-8-4-5-9-20(19)29(25(30)33)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,31)(H,28,35)

Properties

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

Value	Source or prediction
6.21	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
5.84227	Eq1: VEGFR-2 inhibition (Data used to train model)