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:	158
	Name:	Compound 158
	Description:	Original numeration in publication: 6b
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C29H22ClN5/c30-25-13-7-6-12-24(25)27-18-26(32-33-27)19-14-16-21(17-15-19)31-29-23-11-5-4-10-22(23)28(34-35-29)20-8-2-1-3-9-20/h1-17,27,33H,18H2,(H,31,35)

Properties

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

Value	Source or prediction
6.08	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
6.40794	Eq1: VEGFR-2 inhibition (Data used to train model)