Molecule Details
| InChIKey | XGVXKJKTISMIOW-ZDUSSCGKSA-N |
|---|---|
| Compound Name | Simurosertib |
| Canonical SMILES | Cc1n[nH]cc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.3 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB16330 |
|---|---|
| Drug Name | Simurosertib |
| CAS Number | 1330782-76-7 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Simurosertib is under investigation in clinical trial NCT03261947 (A Study to Evaluate the Safety, Tolerability, and Activity of TAK-931 in Participants With Metastatic Pancreatic Cancer, Metastatic Colorectal Cancer, and Other Advanced Solid Tumors). |
Categories: Pyrazoles
Cross-references: BindingDB: 50506350 CHEMBL4297644 ChemSpider: 64854516 PDB: O1V
Target Activities (3)
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| O00311 | CDC7 | Cell division cycle 7-related protein kinase | inhibitor | targets |