Compound Detail
CHEMBL4441903
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Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCC3)CC2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4441903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSHWLWIWDHCAEQ-DGVXSHAUSA-N |
| Parent Compound | CHEMBL4598258 |
| Active Moiety | CHEMBL4598258 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
5.80
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.78 | 5.78 | 1658.0 | 1 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 5.7 | 5.7 | 2002.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 53.0 | nM | 7.28 | Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-c... | 30657313 |
| Estrogen receptor | IC50 | = | 1658.0 | nM | 5.78 | Binding affinity to ERalpha (unknown origin) using fluorescein-conjugated coacti... | 30657313 |
| Steroid hormone receptor ERR2 | IC50 | = | 2002.0 | nM | 5.7 | Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coacti... | 30657313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Estrogen-related receptor gamma | 2 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Steroid hormone receptor ERR1 | 1 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Steroid hormone receptor ERR2 | 1 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine