Compound Detail
CHEMBL57836
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL57836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNMSKYFYFLZDOO-DQEYMECFSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
609.8
MW (Da)
5.26
ALogP
8
HBA
4
HBD
147.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.0 | 8.0 | 10.0 | 3 |
| Procathepsin L CHEMBL3837 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 10.0 | nM | 8.0 | Compound was tested for its inhibitory activity against human osteoclast catheps... | 10450951 |
| Cathepsin K | Ki | = | 10.0 | nM | 8.0 | The apparent binding affinity against cathepsin K. | 10669559 |
| Cathepsin K | Ki | = | 10.0 | nM | 8.0 | Inhibition of human cathepsin K | 23350811 |
| Procathepsin L | Ki | = | 700.0 | nM | 6.16 | The apparent binding affinity against cathepsin L. | 10669559 |
| Cathepsin B | Ki | = | 5200.0 | nM | 5.28 | The apparent binding affinity against cathepsin B | 10669559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10450951 | 10.1016/s0960-894x(99)00322-4 | Cathepsin K | 1 |
| 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 |
| 23350811 | 10.1021/jm3013932 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine