Compound Detail
CHEMBL1085429
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COc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(OC)ccc21
Basic Information
| ChEMBL ID | CHEMBL1085429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFCSDJGUXGRSFR-JGCGQSQUSA-N |
1
Targets
2
Activities
1
Assay Types
9
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
6.40
ALogP
6
HBA
0
HBD
49.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.19 | 6.475 | 64.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2268.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1392.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 2015.07 | nM | Rattus norvegicus |
| Cmax | 327.08 | nM | Rattus norvegicus |
| F | 30.8 | % | Rattus norvegicus |
| T1/2 | 7.2 | hr | Rattus norvegicus |
| T1/2 | 5.82 | hr | Rattus norvegicus |
| Tmax | 5.0 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 64.0 | nM | 7.19 | Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillat... | 19366247 |
| Estrogen receptor | IC50 | = | 1736.0 | nM | 5.76 | Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-... | 19366247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19366247 | 10.1021/jm900146e | Rattus norvegicus | 24 |
| 19366247 | 10.1021/jm900146e | Estrogen receptor | 5 |
| 19366247 | 10.1021/jm900146e | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine