Compound Detail
CHEMBL1083675
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CC[C@@H](CNc1ccc(OCC(=O)O)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL1083675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQGSBVIAYOMDCR-VWLOTQADSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
5.94
ALogP
5
HBA
4
HBD
99.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.32 | 8.32 | 4.8 | 2 |
| Cathepsin K CHEMBL3034 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 103900.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 17841.56 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 4.8 | nM | 8.32 | Inhibition of cathepsin K | 20218623 |
| Cathepsin K | IC50 | = | 4.8 | nM | 8.32 | Inhibition of human cathepsin K | 20218623 |
| Cathepsin K | IC50 | = | 58.0 | nM | 7.24 | Inhibition of rat cathepsin K | 20218623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20218623 | 10.1021/jm9018756 | Cathepsin K | 3 |
| 20218623 | 10.1021/jm9018756 | Unchecked | 3 |
| 20218623 | 10.1021/jm9018756 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine