Compound Detail
CHEMBL332638
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COc1cc2c(cc1OC)S(=O)(=O)N(Cc1ccccc1)C(C(=O)N[C@H](C=O)Cc1ccccc1)C2
Basic Information
| ChEMBL ID | CHEMBL332638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMSJNPCLDAFKIP-NQCNTLBGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
2.75
ALogP
6
HBA
1
HBD
102.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 6.82 | 6.41 | 150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 150.0 | nM | 6.82 | Inhibitory activity towards human calpain I | 11585453 |
| Calpain-1 catalytic subunit | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity towards human calpain I | 11585453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585453 | 10.1021/jm010178b | Calpain-1 catalytic subunit | 2 |
Data from ChEMBL 36 via Core Engine