Compound Detail
CHEMBL2371402
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CN[C@@H](CC(C)C)C(=O)N1CC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1.Cl
Basic Information
| ChEMBL ID | CHEMBL2371402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXTLNZNWIPLTLE-OCIDDWSYSA-N |
| Parent Compound | CHEMBL3039860 |
| Active Moiety | CHEMBL3039860 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
1.86
ALogP
6
HBA
3
HBD
116.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 7.11 | 7.11 | 77.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 6.54 | 6.54 | 290.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 77.0 | nM | 7.11 | In vitro inhibition of human Cathepsin K. | 11262083 |
| Cathepsin S | Ki | = | 290.0 | nM | 6.54 | Inhibition of human Cathepsin S | 11262083 |
| Procathepsin L | Ki | = | 400.0 | nM | 6.4 | Inhibition of human Cathepsin L | 11262083 |
| Cathepsin B | Ki | = | 7300.0 | nM | 5.14 | Inhibitory activity tested against human Cathepsin B | 11262083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11262083 | 10.1021/jm000320t | Cathepsin K | 1 |
| 11262083 | 10.1021/jm000320t | Cathepsin B | 1 |
| 11262083 | 10.1021/jm000320t | Cathepsin S | 1 |
| 11262083 | 10.1021/jm000320t | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine