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:	51
	Name:	Compound 51
	Description:	Original numeration in publication: 3d
	Labels:	Training_set, Coumarins
	CAS:
	InChi Code:	InChI=1S/C20H15N3O6/c1-11-8-18(25)29-16-9-12(6-7-13(11)16)28-10-17(24)22-23-19(26)14-4-2-3-5-15(14)21-20(23)27/h2-9H,10H2,1H3,(H,21,27)(H,22,24)

Properties

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

Value	Source or prediction
6.18	Ahmed, E. Y.; Abdel Latif, N. A.; El-Mansy, M. F. a. E., W. S.; Abdelhafez, O. M. VEGFR-2 inhibiting effect and molecular modeling of newly synthesized coumarin derivatives as anti-breast cancer agents. Bioorg. Med. Chem. 2020, 28, 115328. https://doi.org/10.1016/j.bmc.2020.115328
7.05222	Eq1: VEGFR-2 inhibition (Data used to train model)