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:	160
	Name:	Compound 160
	Description:	Original numeration in publication: 6d
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C29H21Cl2N5/c30-23-11-6-12-24(31)27(23)26-17-25(33-34-26)18-13-15-20(16-14-18)32-29-22-10-5-4-9-21(22)28(35-36-29)19-7-2-1-3-8-19/h1-16,26,34H,17H2,(H,32,36)

Properties

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

Value	Source or prediction
6.36	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
6.05193	Eq1: VEGFR-2 inhibition (Data used to train model)