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:	155
	Name:	Compound 155
	Description:	Original numeration in publication: 5e
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C30H23N3O/c1-21-11-13-22(14-12-21)15-20-28(34)23-16-18-25(19-17-23)31-30-27-10-6-5-9-26(27)29(32-33-30)24-7-3-2-4-8-24/h2-20H,1H3,(H,31,33)/b20-15+

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
6.44158	Eq1: VEGFR-2 inhibition (Data used to train model)