Compound Detail
CHEMBL521636
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CC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O
Basic Information
| ChEMBL ID | CHEMBL521636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXOWAPKTUPTIDL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.9
MW (Da)
5.33
ALogP
5
HBA
2
HBD
105.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 5.43 | 5.28 | 3690.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 3.11 | nM | 8.51 | Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point as... | 19419206 |
| Calpain-1 catalytic subunit | IC50 | = | 3690.0 | nM | 5.43 | Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay ... | 19419206 |
| Calpain-1 catalytic subunit | IC50 | = | 7430.0 | nM | 5.13 | 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