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:	14
	Name:	Compound 14
	Description:	Original numeration in publication: 9h
	Labels:	Test_set, Benzoxazole/benzothiazole
	CAS:
	InChi Code:	InChI=1S/C20H15N3O4S2/c1-27-13-8-6-12(7-9-13)10-16-18(25)23(20(26)29-16)11-17(24)22-19-21-14-4-2-3-5-15(14)28-19/h2-10H,11H2,1H3,(H,21,22,24)/b16-10-

Properties

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

Value	Source or prediction
6.68	El-Helby, A.-G. A.; Sakr, H.; Eissa, I. H. a. A.-K., A. A.; El-Adl, K. Benzoxazole/benzothiazole-derived VEGFR-2 inhibitors: Design, synthesis, molecular docking, and anticancer evaluations. Arch. Pharm. (Weinheim) 2019, 352, e1900178. https://doi.org/10.1002/ardp.201900178
6.69691	Eq1: VEGFR-2 inhibition (Data used to validate model)