Compound Detail
CHEMBL80314
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Basic Information
| ChEMBL ID | CHEMBL80314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVZNFUGKQAFTBW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
298.2
MW (Da)
3.11
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 6.9 | 6.9 | 127.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.56 | 5.56 | 2728.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 127.0 | nM | 6.9 | Binding affinity towards human estrogen receptor beta (ERbeta) | 12824043 |
| Estrogen receptor | IC50 | = | 2728.0 | nM | 5.56 | Binding affinity towards human estrogen receptor alpha(ERalpha) | 12824043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824043 | 10.1016/s0960-894x(03)00394-9 | Estrogen receptor beta | 2 |
| 12824043 | 10.1016/s0960-894x(03)00394-9 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine