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:	115
	Name:	Compound 115
	Description:	Original numeration in publication: 6b
	Labels:	Training_set, Benzylquinazoline
	CAS:
	InChi Code:	InChI=1S/C26H23N3O5/c1-2-34-25(32)19-12-14-20(15-13-19)27-23(30)17-29-24(31)21-10-6-7-11-22(21)28(26(29)33)16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,27,30)

Properties

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

Value	Source or prediction
6.7	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
6.57261	Eq1: VEGFR-2 inhibition (Data used to train model)