Compound Detail
CHEMBL4227113
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O=C(/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1)Nc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4227113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTJSBSWXCDFDAL-CAOOACKPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
6.92
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 0.94 | nM | 9.03 | Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinan... | 28426931 |
| Estrogen receptor | IC50 | = | 11.7 | nM | 7.93 | Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinan... | 28426931 |
| MCF7 | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against ER-dependent human MCF7 cells after 72 hrs by... | 28426931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28426931 | 10.1021/acs.jmedchem.6b01917 | MCF7 | 2 |
| 28426931 | 10.1021/acs.jmedchem.6b01917 | Estrogen receptor | 2 |
| 28426931 | 10.1021/acs.jmedchem.6b01917 | Estrogen receptor beta | 2 |
| 28426931 | 10.1021/acs.jmedchem.6b01917 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine