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:	58
	Name:	Compound 58
	Description:	Original numeration in publication: 10
	Labels:	Training_set, Pyridines
	CAS:
	InChi Code:	InChI=1S/C20H10BrN5O/c21-16-9-5-4-8-13(16)17-14(10-22)19-24-18(12-6-2-1-3-7-12)25-26(19)20(27)15(17)11-23/h1-9H,(H,24,25)

Properties

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

Value	Source or prediction
6.92	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
6.50166	Eq1: VEGFR-2 inhibition (Data used to train model)