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:	139
	Name:	Compound 139
	Description:	Original numeration in publication: 6f
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C29H23N5O/c1-20-11-13-21(14-12-20)19-30-34-29(35)23-15-17-24(18-16-23)31-28-26-10-6-5-9-25(26)27(32-33-28)22-7-3-2-4-8-22/h2-19H,1H3,(H,31,33)(H,34,35)/b30-19+

Properties

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

Value	Source or prediction
6.06	El-Adl, K.; Ibrahim, M. K.; Khedr, F. a. A., H. S.; Eissa, I. H. Design, synthesis, docking, and anticancer evaluations of phthalazines as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2022, 355, e2100278. https://doi.org/10.1002/ardp.202100278
6.41463	Eq1: VEGFR-2 inhibition (Data used to train model)