Compound Detail
CHEMBL2164675
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Basic Information
| ChEMBL ID | CHEMBL2164675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMBNSCOYCMLIBF-CHWSQXEVSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
292.4
MW (Da)
0.21
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.68 | 5.68 | 2070.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.12 | 5.12 | 7630.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.9 | 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 | = | 37.0 | nM | 7.43 | Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated ... | 22742641 |
| Cathepsin S | IC50 | = | 2070.0 | nM | 5.68 | Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated ... | 22742641 |
| Cathepsin B | IC50 | = | 7630.0 | nM | 5.12 | Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated ... | 22742641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22742641 | 10.1021/jm3007257 | No relevant target | 2 |
| 22742641 | 10.1021/jm3007257 | Hepatocyte | 1 |
| 22742641 | 10.1021/jm3007257 | Liver microsomes | 1 |
| 22742641 | 10.1021/jm3007257 | Cathepsin B | 1 |
| 22742641 | 10.1021/jm3007257 | Cathepsin S | 1 |
| 22742641 | 10.1021/jm3007257 | Procathepsin L | 1 |
| 22742641 | 10.1021/jm3007257 | Cathepsin K | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine