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:	130
	Name:	Compound 130
	Description:	Original numeration in publication: 14
	Labels:	Training_set, Thiazolidine‐2, 4‐dione
	CAS:
	InChi Code:	InChI=1S/C15H10ClN3O3S2/c16-10-3-1-9(2-4-10)7-11-13(21)19(15(22)24-11)8-12(20)18-14-17-5-6-23-14/h1-7H,8H2,(H,17,18,20)/b11-7-

Properties

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

Value	Source or prediction
6.14	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
6.15117	Eq1: VEGFR-2 inhibition (Data used to train model)