Compound Detail
CHEMBL31545
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CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CNS(=O)(=O)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL31545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJAZMOFONMJGNP-WMZOPIPTSA-N |
3
Targets
6
Activities
2
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
2.02
ALogP
7
HBA
3
HBD
147.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.12
Ki 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Cathepsin K CHEMBL268 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 7.23 | 7.23 | 59.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 3.2 | % | Rattus norvegicus |
| F | 3.2 | % | Rattus norvegicus |
| T1/2 | 0.5533 | hr | Rattus norvegicus |
| T1/2 | 0.55 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 7.5 | nM | 8.12 | Inhibition of human recombinant cathepsin K | 17157021 |
| Cathepsin K | Ki | = | 7.5 | nM | 8.12 | Inhibition of Human cathepsin K | 11311061 |
| Cathepsin S | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human recombinant cathepsin S | 17157021 |
| Cathepsin S | Ki | = | 20.0 | nM | 7.7 | Inhibitory activity against Human cathepsin S | 11311061 |
| Cathepsin B | IC50 | = | 59.0 | nM | 7.23 | Inhibition of human recombinant cathepsin B | 17157021 |
| Cathepsin B | Ki | = | 59.0 | nM | 7.23 | Inhibitory activity against Human cathepsin B | 11311061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Rattus norvegicus | 4 |
| 11311061 | 10.1021/jm000481x | Rattus norvegicus | 3 |
| 11311061 | 10.1021/jm000481x | Cathepsin K | 1 |
| 11311061 | 10.1021/jm000481x | Cathepsin S | 1 |
| 11311061 | 10.1021/jm000481x | Cathepsin B | 1 |
| 11311061 | 10.1021/jm000481x | ADMET | 1 |
| 11311061 | 10.1021/jm000481x | No relevant target | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Cathepsin K | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Cathepsin S | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine