Compound Detail
CHEMBL2163588
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CSc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
Basic Information
| ChEMBL ID | CHEMBL2163588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAKLMYSRERBHEH-IAGOWNOFSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
3.75
ALogP
4
HBA
2
HBD
89.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 303.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 79.0 | 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 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated ... | 22742641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22742641 | 10.1021/jm3007257 | Liver microsomes | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine