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:	165
	Name:	Compound 165
	Description:	Original numeration in publication: 7b
	Labels:	Test_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C31H23N5O/c1-20-11-13-21(14-12-20)27-19-28(34-31(37)33-27)22-15-17-24(18-16-22)32-30-26-10-6-5-9-25(26)29(35-36-30)23-7-3-2-4-8-23/h2-19H,1H3,(H,32,36)(H,33,34,37)

Properties

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

Value	Source or prediction
6.77	Khedr, F.; Ibrahim, M.-K.; Eissa, I. H. a. A., H. S.; El-Adl, K. Phthalazine-based VEGFR-2 inhibitors: Rationale, design, synthesis, in silico, ADMET profile, docking, and anticancer evaluations. Arch. Pharm. (Weinheim) 2021, 354, e2100201. https://doi.org/10.1002/ardp.202100201
6.38294	Eq1: VEGFR-2 inhibition (Data used to validate model)