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:	153
	Name:	Compound 153
	Description:	Original numeration in publication: 5c
	Labels:	Training_set, Phthalazines
	CAS:
	InChi Code:	InChI=1S/C29H20ClN3O/c30-23-15-10-20(11-16-23)12-19-27(34)21-13-17-24(18-14-21)31-29-26-9-5-4-8-25(26)28(32-33-29)22-6-2-1-3-7-22/h1-19H,(H,31,33)/b19-12+

Properties

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

Value	Source or prediction
6.2	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
6.1172	Eq1: VEGFR-2 inhibition (Data used to train model)