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:	126
	Name:	Compound 126
	Description:	Original numeration in publication: 10
	Labels:	Training_set, Thiazolidine‐2, 4‐dione
	CAS:
	InChi Code:	InChI=1S/C19H13ClN2O5S/c20-13-5-1-11(2-6-13)9-15-17(24)22(19(27)28-15)10-16(23)21-14-7-3-12(4-8-14)18(25)26/h1-9H,10H2,(H,21,23)(H,25,26)/b15-9-

Properties

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

Value	Source or prediction
6.54	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
6.42991	Eq1: VEGFR-2 inhibition (Data used to train model)