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:	134
	Name:	Compound 134
	Description:	Original numeration in publication: 18
	Labels:	Training_set, Thiazolidine‐2, 4‐dione
	CAS:
	InChi Code:	InChI=1S/C19H12Cl2N2O5S/c20-12-4-1-11(14(21)8-12)7-15-17(25)23(19(28)29-15)9-16(24)22-13-5-2-10(3-6-13)18(26)27/h1-8H,9H2,(H,22,24)(H,26,27)/b15-7-

Properties

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

Value	Source or prediction
6.59	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
5.97197	Eq1: VEGFR-2 inhibition (Data used to train model)