Compound Detail
CHEMBL4740912
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Basic Information
| ChEMBL ID | CHEMBL4740912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNAVGSHSMXDKPJ-UXBLZVDNSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
306.3
MW (Da)
3.85
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.2
Ki 2 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 5.2 | 5.045 | 6340.0 | 2 |
| Cathepsin B CHEMBL4072 | Ki | 4.97 | 4.97 | 10610.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 4.83 | 4.83 | 14870.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 4.72 | 4.72 | 18830.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | Ki | 4.71 | 4.71 | 19260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 6340.0 | nM | 5.2 | Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubate... | 27318120 |
| Cathepsin B | Ki | = | 10610.0 | nM | 4.97 | Competitive inhibition of cathepsin B (unknown origin) using varying level of RR... | 27318120 |
| Cathepsin B | IC50 | = | 12950.0 | nM | 4.89 | Inhibition of cathepsin B in human SH-SY5Y cells using RR-AMC as substrate by fl... | 27318120 |
| Procathepsin L | IC50 | = | 14870.0 | nM | 4.83 | Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate preincuba... | 27318120 |
| Calpain-1 catalytic subunit | IC50 | = | 18830.0 | nM | 4.72 | Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated fo... | 27318120 |
| Calpain-1 catalytic subunit | Ki | = | 19260.0 | nM | 4.71 | Competitive inhibition of human erythrocytes mu-calpain using varying level of P... | 27318120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27318120 | 10.1016/j.ejmech.2016.06.008 | Calpain-1 catalytic subunit | 8 |
| 27318120 | 10.1016/j.ejmech.2016.06.008 | Cathepsin B | 4 |
| 27318120 | 10.1016/j.ejmech.2016.06.008 | SH-SY5Y | 2 |
| 27318120 | 10.1016/j.ejmech.2016.06.008 | Unchecked | 2 |
| 27318120 | 10.1016/j.ejmech.2016.06.008 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine