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:	6
	Name:	Compound 6
	Description:	Original numeration in publication: 6c
	Labels:	Training_set, Benzoxazoles
	CAS:
	InChi Code:	InChI=1S/C20H22N4O4S3/c1-3-21-19(29)24-31(26,27)15-7-5-14(6-8-15)22-18(25)10-11-30-20-23-16-12-13(2)4-9-17(16)28-20/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H2,21,24,29)

Properties

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

Value	Source or prediction
6.44	El-Helby, A.-G. A.; Sakr, H.; Eissa, I. H. a. A., H.; Al-Karmalawy, A. A.; El-Adl, K. Design, synthesis, molecular docking, and anticancer activity of benzoxazole derivatives as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2019, 352, e1900113. https://doi.org/10.1002/ardp.201900113
6.99593	Eq1: VEGFR-2 inhibition (Data used to train model)