Compound Detail
CHEMBL368449
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C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL368449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUBNMBTYWOGQSO-DEEMMSLNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
6.23
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.4 | nM | 9.4 | Inhibition of estrogen dependent human MCF-7 cell proliferation | 15745820 |
| Estrogen receptor | IC50 | = | 1.3 | nM | 8.89 | Inhibition of estrogen receptor alpha | 15745820 |
| Estrogen receptor beta | IC50 | = | 21.0 | nM | 7.68 | Inhibition of estrogen receptor beta | 15745820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15745820 | 10.1016/j.bmcl.2005.01.046 | Estrogen receptor | 4 |
| 15745820 | 10.1016/j.bmcl.2005.01.046 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine