Compound Detail
CHEMBL2071097
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N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL2071097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWWSISYOFNGXQB-HZPDHXFCSA-N |
4
Targets
5
Activities
1
Assay Types
7
PK Parameters
15
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
1.84
ALogP
7
HBA
1
HBD
98.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.6 | 7.56 | 25.1 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.9 | 6.9 | 125.9 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.4 | mL.min-1.g-1 | Homo sapiens |
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| F | 33.0 | % | Rattus norvegicus |
| Fu | 0.53 | - | Rattus norvegicus |
| Fu | 0.49 | - | Homo sapiens |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 25.12 | nM | 7.6 | Inhibition of human recombinant cathepsin K using Z-Phe-Arg-AMC as substrate pre... | 22858142 |
| Cathepsin K | IC50 | = | 30.0 | nM | 7.52 | Inhibition of cathepsin-k | 22984809 |
| Unchecked | IC50 | = | 125.89 | nM | 6.9 | Inhibition of osteoclast differentiation in M-CSF-stimulated human bone marrow-d... | 22858142 |
| Cathepsin S | IC50 | = | 2511.89 | nM | 5.6 | Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate... | 22858142 |
| Cathepsin B | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate pre... | 22858142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Rattus norvegicus | 4 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | No relevant target | 2 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Hepatocyte | 2 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Plasma | 2 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Cathepsin K | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Procathepsin L | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Cathepsin S | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Cathepsin B | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Liver microsomes | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Unchecked | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Canis familiaris | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin K | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine