Compound Detail
CHEMBL502345
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COc1ccc(SSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL502345 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KWDYHAVDCZWPPW-MGKKLRQFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
678.8
MW (Da)
0.52
ALogP
11
HBA
8
HBD
235.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Inhibition of calpain-10 in rabbit mitochondrial matrix fractions by spectrofluo... | 19072163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19072163 | 10.1021/jm800735d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine