Compound Detail
CHEMBL1086008
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CC[C@@H]1OCC(=O)[C@H]1NC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL1086008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXZBNVSSBNQNPK-BJKOFHAPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
2.86
ALogP
8
HBA
2
HBD
103.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 2.5 | nM | 8.6 | Inhibition of cathepsin K | 20218623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20218623 | 10.1021/jm9018756 | Unchecked | 4 |
| 20218623 | 10.1021/jm9018756 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine