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:	138
	Name:	Compound 138
	Description:	Original numeration in publication: 6c
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C28H20ClN5O/c29-22-14-10-19(11-15-22)18-30-34-28(35)21-12-16-23(17-13-21)31-27-25-9-5-4-8-24(25)26(32-33-27)20-6-2-1-3-7-20/h1-18H,(H,31,33)(H,34,35)/b30-18+

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
6.05332	Eq1: VEGFR-2 inhibition (Data used to train model)