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: | 200 | |
|---|---|---|
| Name: | Compound 200 | |
| Description: | Original numeration in publication: 8f | |
| Labels: | Training_set, Thiazolidine-2, 4-dione | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H25N3O6S/c1-2-38-28(36)22-10-8-20(9-11-22)17-30-26(34)21-12-14-23(15-13-21)31-25(33)18-32-27(35)24(39-29(32)37)16-19-6-4-3-5-7-19/h3-16H,2,17-18H2,1H3,(H,30,34)(H,31,33)/b24-16- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7 |
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 |
| 6.89225 |
Eq1: VEGFR-2 inhibition (Data used to train model) |