Compound Detail
CHEMBL419669
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COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
Basic Information
| ChEMBL ID | CHEMBL419669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFLCPNIRDVOOEZ-WZONZLPQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
2.82
ALogP
8
HBA
2
HBD
103.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.05 | 190.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 190.0 | nM | 6.72 | Inhibition of TNF-alpha-induced NF-kappaB activation in human HeLa cells by SEAP... | 18841906 |
| Unchecked | IC50 | = | 4210.0 | nM | 5.38 | Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells by SEAP r... | 18841906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18841906 | 10.1021/np800383q | Unchecked | 2 |
| 14510590 | 10.1021/np0302100 | Unchecked | 2 |
| 14510590 | 10.1021/np0302100 | Quinone oxidoreductase | 1 |
| 14510590 | 10.1021/np0302100 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine