Compound Detail
CHEMBL123621
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Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O)O2
Basic Information
| ChEMBL ID | CHEMBL123621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPHHUDOBVBINRM-LPUUFBPRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
2.16
ALogP
6
HBA
4
HBD
117.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 6.83 | 6.83 | 147.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 147.0 | nM | 6.83 | Inhibitory activity against on human calpain 1 | 15203170 |
| Rattus norvegicus | IC50 | = | 1700.0 | nM | 5.77 | Ability to inhibit [Fe2+] induced lipid peroxidation (LPO) in rat brain microsom... | 15203170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15203170 | 10.1016/j.bmcl.2004.04.105 | Calpain-1 catalytic subunit | 1 |
| 15203170 | 10.1016/j.bmcl.2004.04.105 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine