Compound Detail
CHEMBL4590522
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C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](C(=O)/C(C)=C/CO)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4590522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVKHUORGQRAYFR-FSZPOTLFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
3.28
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL5314326 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 100.0 | nM | 7.0 | Inhibition of LPS-stimulated IL-8 production in human neutrophils after 24 hrs b... | 30653318 |
| Neutrophil | IC50 | = | 100.0 | nM | 7.0 | Inhibition of LPS-stimulated TNFalpha production in human neutrophils after 24 h... | 30653318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30653318 | 10.1021/acs.jnatprod.8b00939 | Neutrophil | 11 |
| 30653318 | 10.1021/acs.jnatprod.8b00939 | HUVEC | 8 |
| 30653318 | 10.1021/acs.jnatprod.8b00939 | Unchecked | 5 |
Data from ChEMBL 36 via Core Engine