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:	10
	Name:	Compound 10
	Description:	Original numeration in publication: 9b
	Labels:	Test_set, Benzoxazole/benzothiazole
	CAS:
	InChi Code:	InChI=1S/C19H12ClN3O3S2/c20-12-6-2-1-5-11(12)9-15-17(25)23(19(26)28-15)10-16(24)22-18-21-13-7-3-4-8-14(13)27-18/h1-9H,10H2,(H,21,22,24)/b15-9-

Properties

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

Value	Source or prediction
6.6	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
6.66759	Eq1: VEGFR-2 inhibition (Data used to validate model)