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:	68
	Name:	Compound 68
	Description:	Original numeration in publication: 11g
	Labels:	Training_set, Quinoxalines
	CAS:
	InChi Code:	InChI=1S/C26H21ClN6O5/c1-15(30-31-25(35)20-13-19(33(37)38)11-12-21(20)27)17-7-9-18(10-8-17)29-24(34)14-32-23-6-4-3-5-22(23)28-16(2)26(32)36/h3-13H,14H2,1-2H3,(H,29,34)(H,31,35)/b30-15+

Properties

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

Value	Source or prediction
6.12	El-Adl, K.; Sakr, H. M.; Yousef, R. G.; Mehany, A. B. M.; Abulkhair, H. S.; Eissa, I. H. New quinoxalin-2(1H)-one-derived VEGFR-2 inhibitors: Design, synthesis, in vitro anticancer evaluations, in silico ADMET, and docking studies. Arch. Pharm. (Weinheim) 2022, 355, e2200048. https://doi.org//10.1002/ardp.202200048
6.93576	Eq1: VEGFR-2 inhibition (Data used to train model)