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: | 94 | |
|---|---|---|
| Name: | Compound 94 | |
| Description: | Original numeration in publication: 5c | |
| Labels: | Training_set, Thiourea | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H22N4O5S3/c23-15(10-22-16(24)11-29-18(22)25)19-13-6-8-14(9-7-13)30(26,27)21-17(28)20-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,19,23)(H2,20,21,28) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.36 |
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 |
| 6.58498 |
Eq1: VEGFR-2 inhibition (Data used to train model) |