Compound Detail
CHEMBL180839
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Basic Information
| ChEMBL ID | CHEMBL180839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITTAWEBSDKYKKK-NBFOIZRFSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
264.4
MW (Da)
2.83
ALogP
4
HBA
0
HBD
53.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Ki 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Cathepsin K CHEMBL268 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Pro-cathepsin H CHEMBL2225 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 1.8 | nM | 8.74 | Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC | 15780613 |
| Cathepsin K | Ki | = | 1.8 | nM | 8.74 | Inhibition constant against human cathepsin K | 15896958 |
| Procathepsin L | IC50 | = | 130.0 | nM | 6.89 | Inhibitory concentration against human cathepsin L using 5 uM Cbz-Phe-Arg-AMC | 15780613 |
| Cathepsin B | IC50 | = | 310.0 | nM | 6.51 | Inhibitory concentration against human cathepsin B using 10 uM Cbz-Phe-Arg-AMC | 15780613 |
| Pro-cathepsin H | IC50 | = | 580.0 | nM | 6.24 | Inhibitory concentration against human cathepsin H using 50 uM L-Arg-beta-naphth... | 15780613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15780613 | 10.1016/j.bmcl.2005.02.033 | Cathepsin K | 1 |
| 15780613 | 10.1016/j.bmcl.2005.02.033 | Cathepsin B | 1 |
| 15780613 | 10.1016/j.bmcl.2005.02.033 | Pro-cathepsin H | 1 |
| 15780613 | 10.1016/j.bmcl.2005.02.033 | Procathepsin L | 1 |
| 15896958 | 10.1016/j.bmcl.2005.04.032 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine