Compound Detail
CHEMBL315636
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Basic Information
| ChEMBL ID | CHEMBL315636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFXDKGYPGBYESW-RBUKOAKNSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
1.05
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-2 catalytic subunit CHEMBL2382 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 7.96 | 7.06 | 11.0 | 2 |
| Cathepsin B CHEMBL4072 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-2 catalytic subunit | Ki | = | 5.0 | nM | 8.3 | Inhibitory activity against Calpain-II receptor in porcine kidney | 9667954 |
| Calpain-1 catalytic subunit | Ki | = | 8.0 | nM | 8.1 | Inhibitory activity against recombinant human Calpain-I receptor | 9667954 |
| Calpain-1 catalytic subunit | IC50 | = | 11.0 | nM | 7.96 | Compound was tested for inhibitory activity against recombinant human Calpain 1 | 9873596 |
| Cathepsin B | Ki | = | 32.0 | nM | 7.5 | Inhibitory activity against cathepsin B receptor in human liver | 9667954 |
| Cathepsin B | IC50 | = | 42.0 | nM | 7.38 | Compound was tested for inhibitory activity against Cathepsin B. | 9873596 |
| Calpain-1 catalytic subunit | IC50 | = | 700.0 | nM | 6.16 | Inhibition of intracellular Calpain-I receptor using intact cell assay system | 9667954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667954 | 10.1021/jm980035y | Calpain-1 catalytic subunit | 2 |
| 9667954 | 10.1021/jm980035y | Calpain-2 catalytic subunit | 1 |
| 9667954 | 10.1021/jm980035y | Cathepsin B | 1 |
| 9667954 | 10.1021/jm980035y | Prothrombin | 1 |
| 9667954 | 10.1021/jm980035y | Chymotrypsinogen A | 1 |
| 9873596 | 10.1016/s0960-894x(98)00470-3 | Calpain-1 catalytic subunit | 1 |
| 9873596 | 10.1016/s0960-894x(98)00470-3 | Cathepsin B | 1 |
| 9873596 | 10.1016/s0960-894x(98)00470-3 | Chymotrypsinogen A | 1 |
Data from ChEMBL 36 via Core Engine