Compound Detail
CHEMBL1289536
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Basic Information
| ChEMBL ID | CHEMBL1289536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMSZYKRQEOLBRN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
443.8
MW (Da)
2.90
ALogP
5
HBA
2
HBD
111.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
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 S CHEMBL2954 | IC50 | 8.96 | 7.34 | 1.1 | 2 |
| Cathepsin K CHEMBL268 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 1.1 | nM | 8.96 | Inhibition of human cathepsin S by fluorescence assay | 21030256 |
| Cathepsin K | IC50 | = | 8.7 | nM | 8.06 | Inhibition of human cathepsin K by fluorescence assay | 21030256 |
| Cathepsin S | IC50 | = | 1925.0 | nM | 5.72 | Inhibition of cathepsin S in human JY cells assessed as Lip10 accumulation by We... | 21030256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21030256 | 10.1016/j.bmcl.2010.10.012 | Cathepsin S | 2 |
| 21030256 | 10.1016/j.bmcl.2010.10.012 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine