Compound Detail
CHEMBL180146
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C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL180146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOYRLVBQHJNLQX-IFVHXUSFSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
6.12
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Estrogen receptor CHEMBL2093866 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 54.0 | % | Rattus norvegicus |
| T1/2 | 11.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.8 | nM | 9.1 | Inhibition of estrogen receptor alpha | 15745820 |
| Estrogen receptor | IC50 | = | 1.4 | nM | 8.85 | Inhibition of estrogen dependent human MCF-7 cell proliferation | 15745820 |
| Estrogen receptor beta | IC50 | = | 18.0 | nM | 7.75 | Inhibition of estrogen receptor beta | 15745820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15745820 | 10.1016/j.bmcl.2005.01.046 | Estrogen receptor | 14 |
| 15745820 | 10.1016/j.bmcl.2005.01.046 | ADMET | 3 |
| 15745820 | 10.1016/j.bmcl.2005.01.046 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine