Compound Detail
CHEMBL206453
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CC(C)C[C@H](NC(=O)CCc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
Basic Information
| ChEMBL ID | CHEMBL206453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOBGGAIYJYPPGQ-ZVUCNBDQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
582.8
MW (Da)
4.11
ALogP
7
HBA
5
HBD
128.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain 1 CHEMBL2111357 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 5.48 | 5.48 | 3296.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain 1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of isolated human calpain1 | 16380258 |
| Radical scavenging activity | IC50 | = | 3296.0 | nM | 5.48 | Inhibition of ferrous induced lipid peroxidation in rat brain microsomes | 16380258 |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of maitotoxin induced intracellular calpain in glioma C6 cells | 16380258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16380258 | 10.1016/j.bmcl.2005.12.036 | Calpain 1 | 1 |
| 16380258 | 10.1016/j.bmcl.2005.12.036 | Unchecked | 1 |
| 16380258 | 10.1016/j.bmcl.2005.12.036 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine