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: | 98 | |
|---|---|---|
| Name: | Compound 98 | |
| Description: | Original numeration in publication: 7a | |
| Labels: | Test_set, Thiourea | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H22N4O5S3/c1-3-23-21(32)25-34(30,31)17-10-8-16(9-11-17)24-19(27)13-26-20(28)18(33-22(26)29)12-15-6-4-14(2)5-7-15/h4-12H,3,13H2,1-2H3,(H,24,27)(H2,23,25,32)/b18-12- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.85 |
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 |
| 7.12032 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |