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:	67
	Name:	Compound 67
	Description:	Original numeration in publication: 11f
	Labels:	Test_set, Quinoxalines
	CAS:
	InChi Code:	InChI=1S/C26H22N6O5/c1-16(29-30-25(34)19-9-13-21(14-10-19)32(36)37)18-7-11-20(12-8-18)28-24(33)15-31-23-6-4-3-5-22(23)27-17(2)26(31)35/h3-14H,15H2,1-2H3,(H,28,33)(H,30,34)/b29-16+

Properties

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

Value	Source or prediction
5.87	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
7.12121	Eq1: VEGFR-2 inhibition (Data used to validate model)