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:	163
	Name:	Compound 163
	Description:	Original numeration in publication: 6g
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C30H25N5O/c1-36-24-17-13-21(14-18-24)28-19-27(32-33-28)20-11-15-23(16-12-20)31-30-26-10-6-5-9-25(26)29(34-35-30)22-7-3-2-4-8-22/h2-18,28,33H,19H2,1H3,(H,31,35)

Properties

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

Value	Source or prediction
6.89	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
6.54998	Eq1: VEGFR-2 inhibition (Data used to train model)