Compound Detail
CHEMBL5080827
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CCCCC[C@@H](O)c1nc2ccccc2nc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
Basic Information
| ChEMBL ID | CHEMBL5080827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URABYWFVRYQNIL-NRSPHGDISA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.32
ALogP
7
HBA
3
HBD
112.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 10.6 | 10.6 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex | IC50 | = | 0.025 | nM | 10.6 | Inhibition of LPS-induced NF-kappaB activation in human THP-1 monocytes expressi... | 34138563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34138563 | 10.1021/acs.jmedchem.1c00403 | Mus musculus | 11 |
| 34138563 | 10.1021/acs.jmedchem.1c00403 | THP-1 | 11 |
| 34138563 | 10.1021/acs.jmedchem.1c00403 | Nuclear factor NF-kappa-B complex | 3 |
Data from ChEMBL 36 via Core Engine