Compound Detail
CHEMBL4744529
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CN1CCC[C@@H]1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4744529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQNUOFXJYWSHQF-PIBZGNNCSA-N |
| Parent Compound | CHEMBL4802584 |
| Active Moiety | CHEMBL4802584 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
5.99
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.11 | 6.11 | 784.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 26.0 | nM | 7.58 | Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein P... | 27805390 |
| Estrogen receptor | IC50 | = | 784.0 | nM | 6.11 | Binding affinity to GST-tagged ERalpha LBD (unknown origin) using fluorescein PG... | 27805390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Estrogen-related receptor gamma | 2 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Steroid hormone receptor ERR1 | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Steroid hormone receptor ERR2 | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine