Compound Detail
CHEMBL47217
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CCOC(=O)c1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL47217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBWSILBHNXLULT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
6.55
ALogP
7
HBA
1
HBD
76.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 50.0 | nM | 7.3 | Antagonist effect in breast tissue was assayed by inhibition of estrogen stimula... | - |
| Estrogen receptor | IC50 | = | 50.0 | nM | 7.3 | Antagonism of estrogen action in a mammary tumor cell line was assayed via inhib... | 9003514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00130-3 | Estrogen receptor | 2 |
| 9003514 | 10.1021/jm9606352 | Estrogen receptor | 2 |
Data from ChEMBL 36 via Core Engine