Compound Detail
CHEMBL589552
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CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL589552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSDGPAGGGCSJBM-DCPHZVHLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
1.26
ALogP
5
HBA
4
HBD
141.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human recombinant caspase 1 | 20170165 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20170165 | 10.1021/jm901790w | Caspase-1 | 1 |
Data from ChEMBL 36 via Core Engine