Compound Detail
CHEMBL359774
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
OC[C@@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL359774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEFNIUUIIQIRMU-SQMFLSJESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
4.90
ALogP
7
HBA
3
HBD
82.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1.9 | nM | 8.72 | In vitro antagonistic activity against MCF-7 cells was tested using proliferatio... | 15225686 |
| Estrogen receptor | IC50 | = | 3.9 | nM | 8.41 | Binding potency for human ER alpha | 15225686 |
| Estrogen receptor beta | IC50 | = | 81.0 | nM | 7.09 | Binding potency for human ER beta | 15225686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15225686 | 10.1016/j.bmcl.2004.05.073 | Estrogen receptor | 4 |
| 15225686 | 10.1016/j.bmcl.2004.05.073 | Estrogen receptor beta | 1 |
| 15225686 | 10.1016/j.bmcl.2004.05.073 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine