Compound Detail
CHEMBL4175745
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C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2)CCCC(C)(C)O
Basic Information
| ChEMBL ID | CHEMBL4175745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGJWFQPCCKDROS-QMNUCZKJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
4.94
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 4.13 | 4.13 | 74700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 74700.0 | nM | 4.13 | 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