Compound Detail
CHEMBL2069324
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N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL2069324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEWCBLDMKSRBBC-WOJBJXKFSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
3.44
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.6 | 4.6 | 25118.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 15.85 | nM | 7.8 | Inhibition of human recombinant cathepsin K using Z-Phe-Arg-AMC as substrate pre... | 22858142 |
| Cathepsin S | IC50 | = | 1584.89 | nM | 5.8 | Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate... | 22858142 |
| Cathepsin B | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate pre... | 22858142 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 25118.86 | nM | 4.6 | Inhibition of human ERG | 22858142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22858142 | 10.1016/j.bmcl.2012.07.012 | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 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 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine