Compound Detail
CHEMBL2163587
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COc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
Basic Information
| ChEMBL ID | CHEMBL2163587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJIQEAXGKFPTII-IAGOWNOFSA-N |
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
15
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
3.04
ALogP
4
HBA
2
HBD
98.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL2069160 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 53.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 67.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 16.0 | mL.min-1.g-1 | Homo sapiens |
| F | 65.0 | % | Canis lupus familiaris |
| F | 28.0 | % | Rattus norvegicus |
| Fu | 0.17 | - | Homo sapiens |
| Fu | 0.22 | - | Canis lupus familiaris |
| Fu | 0.17 | - | Rattus norvegicus |
| T1/2 | 1.5 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.8 | nM | 9.1 | Inhibition of dog recombinant CatK assessed as suppression of enzyme-mediated Z-... | 22742641 |
| Unchecked | IC50 | = | 32.0 | nM | 7.5 | Inhibition of osteoclastogenesis in human bone marrow-derived stem cells assesse... | 22984809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22742641 | 10.1021/jm3007257 | Canis familiaris | 5 |
| 22742641 | 10.1021/jm3007257 | Rattus norvegicus | 4 |
| 22742641 | 10.1021/jm3007257 | Serum | 3 |
| 22742641 | 10.1021/jm3007257 | Cathepsin K | 2 |
| 22742641 | 10.1021/jm3007257 | Liver microsomes | 2 |
| 22742641 | 10.1021/jm3007257 | No relevant target | 2 |
| 22742641 | 10.1021/jm3007257 | Unchecked | 1 |
| 22742641 | 10.1021/jm3007257 | Hepatocyte | 1 |
| 22742641 | 10.1021/jm3007257 | Transcriptional regulator ERG | 1 |
| 22742641 | 10.1021/jm3007257 | ADMET | 1 |
| 22742641 | 10.1021/jm3007257 | Cathepsin B | 1 |
| 22742641 | 10.1021/jm3007257 | Cathepsin S | 1 |
| 22742641 | 10.1021/jm3007257 | Procathepsin L | 1 |
| 22984809 | 10.1021/jm301119s | Unchecked | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine