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:	157
	Name:	Compound 157
	Description:	Original numeration in publication: 6a
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C29H23N5/c1-3-9-20(10-4-1)26-19-27(32-31-26)21-15-17-23(18-16-21)30-29-25-14-8-7-13-24(25)28(33-34-29)22-11-5-2-6-12-22/h1-18,26,31H,19H2,(H,30,34)

Properties

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

Value	Source or prediction
6.19	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
6.45732	Eq1: VEGFR-2 inhibition (Data used to train model)