Compound Detail
CHEMBL180085
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Basic Information
| ChEMBL ID | CHEMBL180085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXQFKXOLUSNFPJ-VSGBNLITSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
6.29
ALogP
4
HBA
0
HBD
21.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Estrogen receptor CHEMBL2093866 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 13.0 | nM | 7.89 | Binding affinity for human estrogen receptor alpha | 15664843 |
| Estrogen receptor beta | IC50 | = | 110.0 | nM | 6.96 | Binding affinity for human estrogen receptor beta | 15664843 |
| Estrogen receptor | IC50 | = | 164.0 | nM | 6.79 | Inhibition of MCF-7 cell proliferation | 15664843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664843 | 10.1016/j.bmcl.2004.11.018 | Estrogen receptor | 4 |
| 15664843 | 10.1016/j.bmcl.2004.11.018 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine