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:	118
	Name:	Compound 118
	Description:	Original numeration in publication: 11a
	Labels:	Training_set, Benzylquinazoline
	CAS:
	InChi Code:	InChI=1S/C31H25N5O4/c37-28(33-25-17-15-24(16-18-25)29(38)34-32-19-22-9-3-1-4-10-22)21-36-30(39)26-13-7-8-14-27(26)35(31(36)40)20-23-11-5-2-6-12-23/h1-19H,20-21H2,(H,33,37)(H,34,38)/b32-19+

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
6.73514	Eq1: VEGFR-2 inhibition (Data used to train model)