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:	156
	Name:	Compound 156
	Description:	Original numeration in publication: 5f
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C30H23N3O2/c1-35-28-14-8-5-9-22(28)17-20-27(34)21-15-18-24(19-16-21)31-30-26-13-7-6-12-25(26)29(32-33-30)23-10-3-2-4-11-23/h2-20H,1H3,(H,31,33)/b20-17+

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
6.38708	Eq1: VEGFR-2 inhibition (Data used to train model)