Compound Detail
CHEMBL552001
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Basic Information
| ChEMBL ID | CHEMBL552001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLHKKZCVDKKDII-IBGZPJMESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
392.9
MW (Da)
2.87
ALogP
4
HBA
2
HBD
94.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
| Cathepsin L2 CHEMBL3272 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 100.0 | nM | 7.0 | Inhibition of cathepsin L | 19515558 |
| Cathepsin L2 | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of cathepsin L2 | 19515558 |
| Cathepsin S | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of cathepsin S | 19515558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19515558 | 10.1016/j.bmcl.2009.05.071 | Procathepsin L | 1 |
| 19515558 | 10.1016/j.bmcl.2009.05.071 | Cathepsin L2 | 1 |
| 19515558 | 10.1016/j.bmcl.2009.05.071 | Cathepsin S | 1 |
| 19515558 | 10.1016/j.bmcl.2009.05.071 | Cathepsin K | 1 |
| 19515558 | 10.1016/j.bmcl.2009.05.071 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine