Compound Detail
CHEMBL280587
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Basic Information
| ChEMBL ID | CHEMBL280587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMFBLJXNSAHZSG-BMRADRMJSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
4.41
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | Ki | = | 6.0 | nM | 8.22 | Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc... | 11992771 |
| Cathepsin B | Ki | = | 99.0 | nM | 7.0 | Inhibition of cathepsin B | 11992771 |
| Unchecked | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of calpain-mediated p60 c-Src degradation in human thrombocytes | 11992771 |
| Procathepsin L | Ki | = | 6100.0 | nM | 5.21 | The compound was evaluated for inhibition of cathepsin L | 11992771 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11992771 | 10.1016/s0960-894x(02)00176-2 | Calpain-1 catalytic subunit | 1 |
| 11992771 | 10.1016/s0960-894x(02)00176-2 | Cathepsin B | 1 |
| 11992771 | 10.1016/s0960-894x(02)00176-2 | Procathepsin L | 1 |
| 11992771 | 10.1016/s0960-894x(02)00176-2 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine