Compound Detail
CHEMBL154579
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CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL154579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCECVVNNQAGVDQ-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
4.55
ALogP
5
HBA
3
HBD
113.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| Cathepsin K CHEMBL3034 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.21 | nM | 9.68 | Concentration required to inhibit 50% of cysteine protease cathepsin K of human | 14736240 |
| Cathepsin K | IC50 | = | 1.8 | nM | 8.74 | Inhibition of cysteine protease cathepsin K of rat | 14736240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736240 | 10.1021/jm030373l | Unchecked | 4 |
| 14736240 | 10.1021/jm030373l | Cathepsin K | 2 |
| 14736240 | 10.1021/jm030373l | Cathepsin (H and K) | 1 |
Data from ChEMBL 36 via Core Engine