Compound Detail
CHEMBL4225156
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Basic Information
| ChEMBL ID | CHEMBL4225156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMMMCQUWTBLEJS-FRKPEAEDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
6.15
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.46 | 6.46 | 349.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 9.8 | nM | 8.01 | Antagonist activity at estrogen receptor alpha/beta in human Ishikawa cells afte... | 28426931 |
| Estrogen receptor beta | IC50 | = | 43.0 | nM | 7.37 | Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinan... | 28426931 |
| Estrogen receptor | IC50 | = | 349.0 | nM | 6.46 | Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinan... | 28426931 |
| MCF7 | IC50 | = | 13000.0 | nM | 4.89 | 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 | Estrogen receptor | 5 |
| 28426931 | 10.1021/acs.jmedchem.6b01917 | MCF7 | 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