Compound Detail
CHEMBL1085899
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CC(C)N(CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1085899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBWJCHNKSFDWMJ-HKBQPEDESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
6.42
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.25 | 7.36 | 5.6 | 3 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.73 | 7.73 | 18.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 5.6 | nM | 8.25 | Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillat... | 19366247 |
| Estrogen receptor beta | IC50 | = | 18.5 | nM | 7.73 | Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluo... | 19366247 |
| Estrogen receptor | IC50 | = | 35.0 | nM | 7.46 | Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-... | 19366247 |
| Estrogen receptor | IC50 | = | 424.0 | nM | 6.37 | Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta... | 19366247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19366247 | 10.1021/jm900146e | Estrogen receptor | 5 |
| 19366247 | 10.1021/jm900146e | Rattus norvegicus | 3 |
| 19366247 | 10.1021/jm900146e | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine