Compound Detail
CHEMBL4228617
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Basic Information
| ChEMBL ID | CHEMBL4228617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKTOPEFGKFLADU-ZPUQHVIOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
5.93
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.14 | 7.14 | 71.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 0.55 | nM | 9.26 | Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinan... | 28426931 |
| Estrogen receptor | IC50 | = | 71.6 | nM | 7.14 | Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinan... | 28426931 |
| MCF7 | IC50 | = | 1600.0 | nM | 5.8 | 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 | MCF-10A | 3 |
| 28426931 | 10.1021/acs.jmedchem.6b01917 | Estrogen receptor | 3 |
| 28426931 | 10.1021/acs.jmedchem.6b01917 | Estrogen receptor beta | 3 |
| 28426931 | 10.1021/acs.jmedchem.6b01917 | MCF7 | 2 |
| 28426931 | 10.1021/acs.jmedchem.6b01917 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine