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:	117
	Name:	Compound 117
	Description:	Original numeration in publication: 9
	Labels:	Training_set, Benzylquinazoline
	CAS:
	InChi Code:	InChI=1S/C26H21N5O4/c1-17-28-29-24(35-17)19-11-13-20(14-12-19)27-23(32)16-31-25(33)21-9-5-6-10-22(21)30(26(31)34)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,27,32)

Properties

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

Value	Source or prediction
6.19	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
6.62559	Eq1: VEGFR-2 inhibition (Data used to train model)