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: | 100 | |
|---|---|---|
| Name: | Compound 100 | |
| Description: | Original numeration in publication: 7c | |
| Labels: | Test_set, Thiourea | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H28N4O5S3/c1-17-7-9-18(10-8-17)15-22-24(32)30(26(33)37-22)16-23(31)27-20-11-13-21(14-12-20)38(34,35)29-25(36)28-19-5-3-2-4-6-19/h7-15,19H,2-6,16H2,1H3,(H,27,31)(H2,28,29,36)/b22-15- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.1 |
Abdelgawad, M. A.; El-Adl, K.; El-Hddad, S. S. A.; Elhady, M. M.; Saleh, N. M. a. K., M. M.; Khedr, F.; Alswah, M. a. N., A. A.; Ghoneim, M. M.; Abd El-Sattar, N. E. A. Design, molecular docking, synthesis, anticancer and anti-hyperglycemic assessments of thiazolidine-2,4-diones bearing sulfonylthiourea moieties as potent VEGFR-2 inhibitors and PPARy agonists. Pharmaceuticals (Basel) 2022, 15, 226. https://doi.org/10.3390/ph15020226 |
| 6.83387 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |