Molecule Details
| InChIKey | BWYBBMQLUKXECQ-GIVPXCGWSA-N |
|---|---|
| Compound Name | Relacatib |
| Canonical SMILES | CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 9.27 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB06367 |
|---|---|
| Drug Name | Relacatib |
| CAS Number | 362505-84-8 |
| Groups | investigational |
| ATC Codes | nan |
| Description | nan |
Categories: Sulfur Compounds
Cross-references: BindingDB: 19778 CHEMBL203665 ChemSpider: 5293798 ZINC: ZINC000003955058
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P43235 | CTSK | Homo sapiens | Human | PF08246 PF00112 | 10.4 | Ki | ChEMBL;BindingDB |
| O60911 | CTSV | Homo sapiens | Human | PF08246 PF00112 | 10.2 | Ki | ChEMBL;BindingDB |
| P07711 | CTSL | Homo sapiens | Human | PF08246 PF00112 | 9.4 | IC50 | ChEMBL;BindingDB |
| P25774 | CTSS | Homo sapiens | Human | PF08246 PF00112 | 8.4 | IC50 | ChEMBL;BindingDB |
| P07858 | CTSB | Homo sapiens | Human | PF00112 PF08127 | 7.9 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P43235 | CTSK | Cathepsin K | inhibitor | targets |