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:	123
	Name:	Compound 123
	Description:	Original numeration in publication: 7
	Labels:	Test_set, Thiazolidine‐2, 4‐dione
	CAS:
	InChi Code:	InChI=1S/C18H13ClN2O3S/c19-13-8-6-12(7-9-13)10-15-17(23)21(18(24)25-15)11-16(22)20-14-4-2-1-3-5-14/h1-10H,11H2,(H,20,22)/b15-10-

Properties

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

Value	Source or prediction
6.17	El-Adl, K.; Sakr, H.; El-Hddad, S. S. A. a. E.-H., A.-G. A.; Nasser, M.; Abulkhair, H. S. Design, synthesis, docking, ADMET profile, and anticancer evaluations of novel thiazolidine-2,4-dione derivatives as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2021, 354, e2000491. https://doi.org/10.1002/ardp.202000491
6.50435	Eq1: VEGFR-2 inhibition (Data used to validate model)