Compound Detail
CHEMBL349045
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CCCC[C@H](NC(=O)O[C@H](CCc1ccccc1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL349045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHUOWLUGBWTBSI-IEZKXTBUSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
5.77
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.96 | 8.96 | 1.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 1.1 | nM | 8.96 | Inhibitory activity against human cathepsin K | 14741275 |
| Cathepsin K | IC50 | = | 1.1 | nM | 8.96 | Inhibition of human cathepsin K | 15341947 |
| Cathepsin K | IC50 | = | 1.096 | nM | 8.96 | Inhibition of human cathepsin K | 19962796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14741275 | 10.1016/j.bmcl.2003.11.029 | Cathepsin K | 1 |
| 15341947 | 10.1016/j.bmcl.2004.07.031 | Cathepsin K | 1 |
| 19962796 | 10.1016/j.ejmech.2009.11.010 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine