Compound Detail
CHEMBL207324
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Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2COc2cc(O)ccc21
Basic Information
| ChEMBL ID | CHEMBL207324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHRWPORNZCWGED-LJAQVGFWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
5.40
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Estrogen receptor CHEMBL2093866 | IC50 | 7.77 | 7.075 | 17.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.61 | nM | 9.21 | Binding affinity to ERalpha | 16722623 |
| Estrogen receptor beta | IC50 | = | 1.3 | nM | 8.89 | Binding affinity to ERbeta | 16722623 |
| Estrogen receptor | IC50 | = | 17.1 | nM | 7.77 | Inhibition of estrogen receptor in Ishikawa cells | 16722623 |
| Estrogen receptor | IC50 | = | 416.0 | nM | 6.38 | Inhibition of estrogen receptor in MCF7 cells | 16722623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16722623 | 10.1021/jm060353u | Estrogen receptor | 5 |
| 16722623 | 10.1021/jm060353u | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine