Compound Detail
CHEMBL195080
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Basic Information
| ChEMBL ID | CHEMBL195080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLSILHCLJLDFDG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
5.90
ALogP
5
HBA
1
HBD
54.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.1
IC50 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 3.162 | nM | 8.5 | pIC50 for 1 nM estradiol-induced Ishikawa cell proliferation | 15771467 |
| Estrogen receptor | Ki | = | 7.943 | nM | 8.1 | Binding affinity for human estrogen receptor alpha | 15771467 |
| Estrogen receptor beta | Ki | = | 10.0 | nM | 8.0 | Binding affinity for human estrogen receptor beta | 15771467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771467 | 10.1021/jm040154f | Estrogen receptor | 4 |
| 15771467 | 10.1021/jm040154f | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine