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:	128
	Name:	Compound 128
	Description:	Original numeration in publication: 12
	Labels:	Training_set, Thiazolidine‐2, 4‐dione
	CAS:
	InChi Code:	InChI=1S/C18H12ClN3O5S/c19-12-3-1-11(2-4-12)9-15-17(24)21(18(25)28-15)10-16(23)20-13-5-7-14(8-6-13)22(26)27/h1-9H,10H2,(H,20,23)/b15-9-

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
6.52034	Eq1: VEGFR-2 inhibition (Data used to train model)