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:	151
	Name:	Compound 151
	Description:	Original numeration in publication: 5a
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C29H21N3O/c33-27(20-15-21-9-3-1-4-10-21)22-16-18-24(19-17-22)30-29-26-14-8-7-13-25(26)28(31-32-29)23-11-5-2-6-12-23/h1-20H,(H,30,32)/b20-15+

Properties

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

Value	Source or prediction
6.09	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
6.32011	Eq1: VEGFR-2 inhibition (Data used to train model)