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: | 91 | |
|---|---|---|
| Name: | Compound 91 | |
| Description: | Original numeration in publication: 4b | |
| Labels: | Training_set, Thiourea | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H17N3O5S2/c1-12-2-4-13(5-3-12)10-16-18(24)22(19(25)28-16)11-17(23)21-14-6-8-15(9-7-14)29(20,26)27/h2-10H,11H2,1H3,(H,21,23)(H2,20,26,27)/b16-10- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.05 |
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 |
| 6.36478 |
Eq1: VEGFR-2 inhibition (Data used to train model) |