Compound Detail
CHEMBL2172003
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COc1cc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)ccc1C1CC1
Basic Information
| ChEMBL ID | CHEMBL2172003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJSVWCQEXZGLLO-SXSPYAJSSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
3.59
ALogP
5
HBA
1
HBD
85.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.94 | 5.94 | 1140.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 39.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 57.0 | % | Rattus norvegicus |
| Fu | 0.072 | - | Rattus norvegicus |
| Fu | 0.081 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate pre... | 22984809 |
| Cathepsin B | IC50 | = | 1140.0 | nM | 5.94 | Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate pre... | 22984809 |
| Cathepsin S | IC50 | = | 1370.0 | nM | 5.86 | Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate... | 22984809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984809 | 10.1021/jm301119s | Rattus norvegicus | 3 |
| 22984809 | 10.1021/jm301119s | Hepatocyte | 2 |
| 22984809 | 10.1021/jm301119s | Plasma | 2 |
| 22984809 | 10.1021/jm301119s | No relevant target | 2 |
| 22984809 | 10.1021/jm301119s | Liver microsomes | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 22984809 | 10.1021/jm301119s | Cytochrome P450 3A4 | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin B | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin S | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin K | 1 |
| 22984809 | 10.1021/jm301119s | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine