Compound Detail
CHEMBL4751445
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Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3CNC[C@H]3C2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4751445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRBBWBIWNGADAV-JHBALVGMSA-N |
| Parent Compound | CHEMBL4802734 |
| Active Moiety | CHEMBL4802734 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
4.65
ALogP
5
HBA
3
HBD
65.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.39 | 6.39 | 407.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 165.0 | nM | 6.78 | Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein P... | 27805390 |
| Estrogen receptor | IC50 | = | 407.0 | nM | 6.39 | 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