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:	159
	Name:	Compound 159
	Description:	Original numeration in publication: 6c
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C29H22ClN5/c30-22-14-10-19(11-15-22)26-18-27(33-32-26)20-12-16-23(17-13-20)31-29-25-9-5-4-8-24(25)28(34-35-29)21-6-2-1-3-7-21/h1-17,26,32H,18H2,(H,31,35)

Properties

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

Value	Source or prediction
6.66	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
6.22327	Eq1: VEGFR-2 inhibition (Data used to train model)