Compound Detail
CHEMBL1086774
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Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
Basic Information
| ChEMBL ID | CHEMBL1086774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPBTXNNZEZVAIO-HKBQPEDESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
6.18
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.62 | 7.3033 | 2.4 | 3 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.87 | 7.87 | 13.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 2.4 | nM | 8.62 | Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillat... | 19366247 |
| Estrogen receptor beta | IC50 | = | 13.4 | nM | 7.87 | Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluo... | 19366247 |
| Estrogen receptor | IC50 | = | 128.0 | nM | 6.89 | Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-... | 19366247 |
| Estrogen receptor | IC50 | = | 401.0 | nM | 6.4 | 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 | 2 |
| 19366247 | 10.1021/jm900146e | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine