Compound Detail
CHEMBL4225680
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1CCN(C(=O)/C=C/c2ccc(C3=C(c4ccc(O)cc4)CCOc4cc(F)ccc43)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4225680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOZWHNCIQKTXMS-YIXHJXPBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
5.06
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.45 | 6.45 | 354.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 57.0 | nM | 7.24 | Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinan... | 28426931 |
| Estrogen receptor beta | IC50 | = | 354.0 | nM | 6.45 | Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinan... | 28426931 |
| MCF7 | IC50 | = | 480.0 | nM | 6.32 | 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