Compound Detail
CHEMBL85881
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Basic Information
| ChEMBL ID | CHEMBL85881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFAQEVOHKOACDL-IZLXSDGUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
467.7
MW (Da)
6.82
ALogP
5
HBA
1
HBD
41.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Estrogen receptor CHEMBL2093866 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 3.9 | nM | 8.41 | Binding affinity towards human estrogen receptor alpha | 15109649 |
| Estrogen receptor beta | IC50 | = | 40.0 | nM | 7.4 | Binding affinity towards human estrogen receptor beta (ERbeta) | 15109649 |
| Estrogen receptor | IC50 | = | 67.0 | nM | 7.17 | In vivo inhibition of human ERalpha/ERbeta co-expressed in HEK 293 cells; 67/121... | 15109649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109649 | 10.1016/j.bmcl.2004.02.084 | Estrogen receptor | 4 |
| 15109649 | 10.1016/j.bmcl.2004.02.084 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine