Compound Detail
CHEMBL191588
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CCCC[C@H](NC(=O)O[C@@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL191588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOESIBLDEWSAMK-QDSKXPNFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
5.43
ALogP
7
HBA
2
HBD
123.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 6.34 | 6.34 | 457.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 457.09 | nM | 6.34 | Inhibition of human cathepsin K | 19962796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15982880 | 10.1016/j.bmcl.2005.05.062 | Cathepsin K | 1 |
| 19962796 | 10.1016/j.ejmech.2009.11.010 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine