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: | 196 | |
|---|---|---|
| Name: | Compound 196 | |
| Description: | Original numeration in publication: 8b | |
| Labels: | Training_set, Thiazolidine-2, 4-dione | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H21N3O4S/c1-2-12-23-20(27)16-8-10-17(11-9-16)24-19(26)14-25-21(28)18(30-22(25)29)13-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3,(H,23,27)(H,24,26)/b18-13- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.4 |
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 |
| 6.97453 |
Eq1: VEGFR-2 inhibition (Data used to train model) |