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: | 197 | |
|---|---|---|
| Name: | Compound 197 | |
| Description: | Original numeration in publication: 8c | |
| Labels: | Training_set, Thiazolidine-2, 4-dione | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H23N3O4S/c1-2-3-13-24-21(28)17-9-11-18(12-10-17)25-20(27)15-26-22(29)19(31-23(26)30)14-16-7-5-4-6-8-16/h4-12,14H,2-3,13,15H2,1H3,(H,24,28)(H,25,27)/b19-14- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.55 |
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 |
| 6.90155 |
Eq1: VEGFR-2 inhibition (Data used to train model) |