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:	164
	Name:	Compound 164
	Description:	Original numeration in publication: 7a
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C30H21N5O/c36-30-32-26(20-9-3-1-4-10-20)19-27(33-30)21-15-17-23(18-16-21)31-29-25-14-8-7-13-24(25)28(34-35-29)22-11-5-2-6-12-22/h1-19H,(H,31,35)(H,32,33,36)

Properties

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

Value	Source or prediction
6.17	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
6.25676	Eq1: VEGFR-2 inhibition (Data used to train model)