Compound Detail
CHEMBL8858
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CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
Basic Information
| ChEMBL ID | CHEMBL8858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMFBRTUWKVBHBU-SKCDSABHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
670.8
MW (Da)
0.78
ALogP
9
HBA
3
HBD
177.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 7.4 | 6.35 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 40.0 | nM | 7.4 | In vitro inhibitory activity against recombinant human calpain 1 | 15013018 |
| Calpain-1 catalytic subunit | IC50 | = | 5000.0 | nM | 5.3 | In vitro inhibitory activity against human calpain 1 in Molt-4 cells (intact hum... | 15013018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013018 | 10.1016/j.bmcl.2003.11.037 | Calpain-1 catalytic subunit | 2 |
| 15013018 | 10.1016/j.bmcl.2003.11.037 | Cathepsin B | 1 |
| 15013018 | 10.1016/j.bmcl.2003.11.037 | Chymotrypsinogen B | 1 |
Data from ChEMBL 36 via Core Engine