Compound Detail
CHEMBL4174694
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COc1c(O)cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
Basic Information
| ChEMBL ID | CHEMBL4174694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMGRYHOHJJROMP-BODNZJIQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
5.46
ALogP
7
HBA
4
HBD
116.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.48
Ki 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 3200.0 | nM | 5.5 | Noncompetitive inhibition of human neutrophil elastase using varying levels of M... | 28968119 |
| Neutrophil elastase | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measu... | 28968119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28968119 | 10.1021/acs.jnatprod.7b00325 | Neutrophil elastase | 2 |
Data from ChEMBL 36 via Core Engine