Compound Detail
CHEMBL4748869
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CN1CCN(CCOc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4748869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRTWQRXITGMUEX-JYOLQUMFSA-N |
| Parent Compound | CHEMBL4802667 |
| Active Moiety | CHEMBL4802667 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
4.75
ALogP
5
HBA
2
HBD
56.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 5.66 | 5.66 | 2205.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 2205.0 | nM | 5.66 | Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein P... | 27805390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Estrogen-related receptor gamma | 2 |
Data from ChEMBL 36 via Core Engine