Compound Detail
CHEMBL125119
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Basic Information
| ChEMBL ID | CHEMBL125119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIBFYFNRTAIKMN-LOSJGSFVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
5.53
ALogP
5
HBA
3
HBD
61.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1.7 | nM | 8.77 | Binding affinity for human estrogen receptor alpha | 15203155 |
| MCF7 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of MCF-7 cancer cell proliferation | 15203155 |
| Estrogen receptor beta | IC50 | = | 115.0 | nM | 6.94 | Binding affinity for human estrogen receptor beta | 15203155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15203155 | 10.1016/j.bmcl.2004.04.100 | Estrogen receptor | 4 |
| 15203155 | 10.1016/j.bmcl.2004.04.100 | Estrogen receptor beta | 1 |
| 15203155 | 10.1016/j.bmcl.2004.04.100 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine