Compound Detail
CHEMBL313683
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CCCC[C@@H]1C(=O)N([C@@H](C2SCCCS2)C2OC(C)(C)OC2C2COC(C)(C)O2)[C@@H]1/C(C)=C/c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL313683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAGJUJQCPHXLRS-DLFFHAJJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
575.8
MW (Da)
6.34
ALogP
7
HBA
0
HBD
57.2
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 11000.0 | nM | 4.96 | The compound was evaluated in vitro for the inhibition of human leukocyte elasta... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80714-9 | Chymotrypsin-like elastase family member 2A | 2 |
| - | 10.1016/S0960-894X(01)80714-9 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine