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:	55
	Name:	Compound 55
	Description:	Original numeration in publication: 7
	Labels:	Training_set, Pyridines
	CAS:
	InChi Code:	InChI=1S/C14H6BrN5O/c15-11-4-2-1-3-8(11)12-9(5-16)13-18-7-19-20(13)14(21)10(12)6-17/h1-4,7H,(H,18,19)

Properties

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

Value	Source or prediction
6.54	Saleh, N. M.; Abdel-Rahman, A. A.-H.; Omar, A. M. a. K., M. M.; El-Adl, K. Pyridine-derived VEGFR-2 inhibitors: Rational design, synthesis, anticancer evaluations, in silico ADMET profile, and molecular docking. Arch. Pharm. (Weinheim) 2021, 354, e2100085. https://doi.org/10.1002/ardp.202100085
6.66229	Eq1: VEGFR-2 inhibition (Data used to train model)