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:	127
	Name:	Compound 127
	Description:	Original numeration in publication: 11
	Labels:	Test_set, Thiazolidine‐2, 4‐dione
	CAS:
	InChi Code:	InChI=1S/C19H14ClN3O4S/c20-13-5-1-11(2-6-13)9-15-18(26)23(19(27)28-15)10-16(24)22-14-7-3-12(4-8-14)17(21)25/h1-9H,10H2,(H2,21,25)(H,22,24)/b15-9-

Properties

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

Value	Source or prediction
6.55	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
6.49353	Eq1: VEGFR-2 inhibition (Data used to validate model)