Compound Detail
CHEMBL8651
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CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3
Basic Information
| ChEMBL ID | CHEMBL8651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYXXNZJDWSUNTN-BGERDNNASA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
1.61
ALogP
7
HBA
2
HBD
131.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 8.68 | 7.5 | 2.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 2.1 | nM | 8.68 | Inhibitory activity tested against human calpain 1 in Molt-4 cells (intact human... | 15013018 |
| Calpain-1 catalytic subunit | IC50 | = | 50.0 | nM | 7.3 | In vitro inhibitory activity against recombinant human calpain 1 | 15013018 |
| Calpain-1 catalytic subunit | IC50 | = | 300.0 | nM | 6.52 | In vitro inhibitory activity against recombinant human calpain 1 | 15013018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013018 | 10.1016/j.bmcl.2003.11.037 | Calpain-1 catalytic subunit | 3 |
| 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