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:	149
	Name:	Compound 149
	Description:	Original numeration in publication: 7f
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C28H28N6OS/c35-27(33-34-28(36)30-21-11-5-2-6-12-21)20-15-17-22(18-16-20)29-26-24-14-8-7-13-23(24)25(31-32-26)19-9-3-1-4-10-19/h1,3-4,7-10,13-18,21H,2,5-6,11-12H2,(H,29,32)(H,33,35)(H2,30,34,36)

Properties

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

Value	Source or prediction
7.1	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
6.69655	Eq1: VEGFR-2 inhibition (Data used to train model)