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:	133
	Name:	Compound 133
	Description:	Original numeration in publication: 17
	Labels:	Training_set, Thiazolidine‐2, 4‐dione
	CAS:
	InChi Code:	InChI=1S/C19H14Cl2N2O4S/c1-27-14-6-4-13(5-7-14)22-17(24)10-23-18(25)16(28-19(23)26)8-11-2-3-12(20)9-15(11)21/h2-9H,10H2,1H3,(H,22,24)/b16-8-

Properties

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

Value	Source or prediction
6.49	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
6.04417	Eq1: VEGFR-2 inhibition (Data used to train model)