Compound Detail
CHEMBL113805
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CC(C)C[C@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL113805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNLHZZCRCBTRHI-YTTGMZPUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
5.94
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 6.04 | 6.04 | 910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 1.4 | nM | 8.85 | The apparent binding affinity against cathepsin K. | 10669559 |
| Cathepsin S | Ki | = | 910.0 | nM | 6.04 | The apparent binding affinity against cathepsin S. | 10669559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | Cathepsin K | 1 |
| 10669559 | 10.1021/jm990412m | Procathepsin L | 1 |
| 10669559 | 10.1021/jm990412m | Cathepsin B | 1 |
| 10669559 | 10.1021/jm990412m | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine