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:	195
	Name:	Compound 195
	Description:	Original numeration in publication: 8a
	Labels:	Training_set, Thiazolidine-2, 4-dione
	CAS:
	InChi Code:	InChI=1S/C21H19N3O4S/c1-2-22-19(26)15-8-10-16(11-9-15)23-18(25)13-24-20(27)17(29-21(24)28)12-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,22,26)(H,23,25)/b17-12-

Properties

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

Value	Source or prediction
6.17	El-Adl, K.; El-Helby, A.-G. A.; Sakr, H. a. E., I. H.; El-Hddad, S. S. A.; M I A Shoman, F. Design, synthesis, molecular docking and anticancer evaluations of 5-benzylidenethiazolidine-2,4-dione derivatives targeting VEGFR-2 enzyme. Bioorg. Chem. 2020, 102, 104059. https://doi.org/j.bioorg.2020.104059
6.99173	Eq1: VEGFR-2 inhibition (Data used to train model)