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:	121
	Name:	Compound 121
	Description:	Original numeration in publication: 11d
	Labels:	Training_set, Benzylquinazoline
	CAS:
	InChi Code:	InChI=1S/C32H27N5O5/c1-42-28-14-8-5-11-24(28)19-33-35-30(39)23-15-17-25(18-16-23)34-29(38)21-37-31(40)26-12-6-7-13-27(26)36(32(37)41)20-22-9-3-2-4-10-22/h2-19H,20-21H2,1H3,(H,34,38)(H,35,39)/b33-19+

Properties

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

Value	Source or prediction
6.72	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
6.79626	Eq1: VEGFR-2 inhibition (Data used to train model)