Compound Detail
CHEMBL367800
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CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)N[C@@H]5C(=O)N[C@@H]5Oc5ccccc5)CCCCC4)cc3)cs2)CC1
Basic Information
| ChEMBL ID | CHEMBL367800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEDDBXBGISKEEX-LEAFIULHSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
3.01
ALogP
8
HBA
3
HBD
115.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.32 | 8.32 | 4.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 92.0 | mL.min-1.kg-1 | - |
| MRT | 0.2833 | hr | - |
| T1/2 | 0.35 | hr | - |
| T1/2 | 0.03333 | hr | - |
| Vd | 1.6 | L.kg-1 | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 4.8 | nM | 8.32 | Inhibition of cathepsin K | 20218623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15713422 | 10.1016/j.bmcl.2004.12.088 | ADMET | 5 |
| 20218623 | 10.1021/jm9018756 | Unchecked | 3 |
| 15713422 | 10.1016/j.bmcl.2004.12.088 | Cathepsin K | 1 |
| 15713422 | 10.1016/j.bmcl.2004.12.088 | Cathepsin B | 1 |
| 15713422 | 10.1016/j.bmcl.2004.12.088 | Cathepsin S | 1 |
| 15713422 | 10.1016/j.bmcl.2004.12.088 | Procathepsin L | 1 |
| 20218623 | 10.1021/jm9018756 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine