Compound Detail
CHEMBL449096
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Basic Information
| ChEMBL ID | CHEMBL449096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKAUMTCIIOMDTI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
3.25
ALogP
7
HBA
2
HBD
103.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 10.89 | 10.89 | 0.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.013 | nM | 10.89 | Inhibition of human recombinant cathepsin K | 17256925 |
| Procathepsin L | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human recombinant cathepsin L | 17256925 |
| Cathepsin S | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant cathepsin S | 17256925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17256925 | 10.1021/jm0613525 | Cathepsin K | 1 |
| 17256925 | 10.1021/jm0613525 | Procathepsin L | 1 |
| 17256925 | 10.1021/jm0613525 | Cathepsin S | 1 |
| 17256925 | 10.1021/jm0613525 | Cathepsin (L and K) | 1 |
| 17256925 | 10.1021/jm0613525 | Cathepsin (S and K) | 1 |
Data from ChEMBL 36 via Core Engine