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:	120
	Name:	Compound 120
	Description:	Original numeration in publication: 11c
	Labels:	Training_set, Benzylquinazoline
	CAS:
	InChi Code:	InChI=1S/C31H23Cl2N5O4/c32-23-13-10-22(26(33)16-23)17-34-36-29(40)21-11-14-24(15-12-21)35-28(39)19-38-30(41)25-8-4-5-9-27(25)37(31(38)42)18-20-6-2-1-3-7-20/h1-17H,18-19H2,(H,35,39)(H,36,40)/b34-17+

Properties

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

Value	Source or prediction
6.89	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
6.22303	Eq1: VEGFR-2 inhibition (Data used to train model)