Compound Detail
CHEMBL1242986
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CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O
Basic Information
| ChEMBL ID | CHEMBL1242986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZIXFIHNPCGTEW-ANYOKISRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
1.14
ALogP
9
HBA
4
HBD
174.5
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL4062 | Ki | 6.78 | 6.78 | 165.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.12 | 6.12 | 750.0 | 1 |
| Calpain-2 catalytic subunit CHEMBL4143 | Ki | 5.94 | 5.94 | 1140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | Ki | = | 165.0 | nM | 6.78 | Inhibition of porcine erythrocyte calpain 1 | 20690647 |
| Cathepsin B | Ki | = | 750.0 | nM | 6.12 | Inhibition of human liver cathepsin B | 20690647 |
| Calpain-2 catalytic subunit | Ki | = | 1140.0 | nM | 5.94 | Inhibition of porcine kidney calpain 2 | 20690647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20690647 | 10.1021/jm901221v | Calpain-1 catalytic subunit | 1 |
| 20690647 | 10.1021/jm901221v | Cathepsin B | 1 |
| 20690647 | 10.1021/jm901221v | Unchecked | 1 |
| 20690647 | 10.1021/jm901221v | Calpain-2 catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine