Compound Detail
CHEMBL1289644
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CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
Basic Information
| ChEMBL ID | CHEMBL1289644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEACXIXTPAQTGN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
509.9
MW (Da)
3.39
ALogP
7
HBA
2
HBD
115.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 7.89 | 7.89 | 12.9 | 1 |
| Cathepsin L2 CHEMBL3272 | IC50 | 7.44 | 7.44 | 36.3 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.32 | 6.32 | 479.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.82 | 4.82 | 15136.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human cathepsin S by fluorescence assay | 21030256 |
| Cathepsin K | IC50 | = | 12.9 | nM | 7.89 | Inhibition of human cathepsin K by fluorescence assay | 21030256 |
| Cathepsin L2 | IC50 | = | 36.3 | nM | 7.44 | Inhibition of human cathepsin V by fluorescence assay | 21030256 |
| Procathepsin L | IC50 | = | 479.0 | nM | 6.32 | Inhibition of human cathepsin L by fluorescence assay | 21030256 |
| Cathepsin B | IC50 | = | 15136.0 | nM | 4.82 | Inhibition of human cathepsin B by fluorescence assay | 21030256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21030256 | 10.1016/j.bmcl.2010.10.012 | Cathepsin S | 1 |
| 21030256 | 10.1016/j.bmcl.2010.10.012 | Cathepsin K | 1 |
| 21030256 | 10.1016/j.bmcl.2010.10.012 | Cathepsin B | 1 |
| 21030256 | 10.1016/j.bmcl.2010.10.012 | Procathepsin L | 1 |
| 21030256 | 10.1016/j.bmcl.2010.10.012 | Cathepsin L2 | 1 |
Data from ChEMBL 36 via Core Engine