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:	61
	Name:	Compound 61
	Description:	Original numeration in publication: 15
	Labels:	Training_set, Pyridines
	CAS:
	InChi Code:	InChI=1S/C21H16BrN5O2/c1-29-15-8-6-13(7-9-15)19-16(10-23)20(25)27(21(28)17(19)11-24)26-12-14-4-2-3-5-18(14)22/h2-9,12,17,19H,25H2,1H3/b26-12+/t17-,19+/m1/s1

Properties

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

Value	Source or prediction
6.85	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
7.30801	Eq1: VEGFR-2 inhibition (Data used to train model)