Molecule Details
| InChIKey | FWIVDMJALNEADT-SFTDATJTSA-N |
|---|---|
| Compound Name | Odanacatib |
| Canonical SMILES | CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.21 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB06670 |
|---|---|
| Drug Name | Odanacatib |
| CAS Number | 603139-19-1 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Odanacatib is an inhibiter of cathepsin K which was originally developed be Merck & Co as a new treatment for osteoporosis [A19388]. The drug made it to phase III trials before abandoned due to increased stroke. |
Categories: Benzene Derivatives Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates P-glycoprotein substrates
Cross-references: BindingDB: 50255753 CHEMBL481611 ChemSpider: 8328162 PubChem:10152654 PubChem:347827781 Wikipedia: Odanacatib ZINC: ZINC000042893657
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P43235 | CTSK | Homo sapiens | Human | PF08246 PF00112 | 9.7 | IC50 | ChEMBL;BindingDB |
| P25774 | CTSS | Homo sapiens | Human | PF08246 PF00112 | 7.2 | IC50 | ChEMBL;BindingDB |
| O60911 | CTSV | Homo sapiens | Human | PF08246 PF00112 | 6.1 | IC50 | ChEMBL;BindingDB |
| Q9UBX1 | CTSF | Homo sapiens | Human | PF08246 PF00112 | 6.1 | IC50 | ChEMBL;BindingDB |
| P25779 | Trypanosoma cruzi | Pathogen | PF12131 PF08246 PF00112 | 6.9 | Ki | ChEMBL;BindingDB |