Compound Detail
CHEMBL513042
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Basic Information
| ChEMBL ID | CHEMBL513042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URUPDOIKTMCJNA-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
426.1
MW (Da)
5.54
ALogP
3
HBA
2
HBD
62.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 5.45 | 5.225 | 3530.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human liver cathepsin L after 30 mins by fluorometric end-point as... | 19419206 |
| Cathepsin B | IC50 | = | 1530.0 | nM | 5.82 | Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point as... | 19419206 |
| Calpain-1 catalytic subunit | IC50 | = | 3530.0 | nM | 5.45 | Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay ... | 19419206 |
| Calpain-1 catalytic subunit | IC50 | = | 9940.0 | nM | 5.0 | Inhibition of human erythrocytes mu-calpain by fluorometric assay using pep2 as ... | 19419206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19419206 | 10.1021/jm8014734 | Calpain-1 catalytic subunit | 2 |
| 19419206 | 10.1021/jm8014734 | Cathepsin B | 1 |
| 19419206 | 10.1021/jm8014734 | Procathepsin L | 1 |
| 19419206 | 10.1021/jm8014734 | Pro-cathepsin H | 1 |
| 19419206 | 10.1021/jm8014734 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine