Compound Detail
CHEMBL113724
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1=O
Basic Information
| ChEMBL ID | CHEMBL113724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBXMLFFPNXDMON-CPRJBALCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
4.27
ALogP
7
HBA
2
HBD
131.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 9.3 | 9.3 | 0.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 0.5 | nM | 9.3 | The apparent binding affinity against cathepsin K. | 10669559 |
| Cathepsin K | Ki | = | 0.5 | nM | 9.3 | Inhibition of cathepsin K | 9733481 |
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 |
| 9733481 | 10.1021/jm980295f | Cathepsin K | 1 |
| 9733481 | 10.1021/jm980295f | Cathepsin B | 1 |
| 9733481 | 10.1021/jm980295f | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine