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: | 97 | |
|---|---|---|
| Name: | Compound 97 | |
| Description: | Original numeration in publication: 6c | |
| Labels: | Training_set, Thiourea | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H26N4O5S3/c30-22(16-29-23(31)21(36-25(29)32)15-17-7-3-1-4-8-17)26-19-11-13-20(14-12-19)37(33,34)28-24(35)27-18-9-5-2-6-10-18/h1,3-4,7-8,11-15,18H,2,5-6,9-10,16H2,(H,26,30)(H2,27,28,35)/b21-15- |
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 |
| 6.82203 |
Eq1: VEGFR-2 inhibition (Data used to train model) |