Compound Detail
CHEMBL1088485
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Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
Basic Information
| ChEMBL ID | CHEMBL1088485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFYZVZJXVRFMIW-SSEXGKCCSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
5.79
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.7 | 8.8733 | 0.2 | 3 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1011.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 187.4 | nM | Rattus norvegicus |
| F | 11.0 | % | Rattus norvegicus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
| Tmax | 5.0 | hr | Rattus norvegicus |
| Tmax | 8.0 | hr | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-... | 19366247 |
| Estrogen receptor | IC50 | = | 1.1 | nM | 8.96 | Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillat... | 19366247 |
| Estrogen receptor | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta... | 19366247 |
| Estrogen receptor beta | IC50 | = | 21.0 | nM | 7.68 | Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluo... | 19366247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19366247 | 10.1021/jm900146e | Rattus norvegicus | 15 |
| 19366247 | 10.1021/jm900146e | Estrogen receptor | 5 |
| 19366247 | 10.1021/jm900146e | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine