Compound Detail
CHEMBL59146
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Basic Information
| ChEMBL ID | CHEMBL59146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMRMYRIKDDOVCY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
5.59
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.54
IC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 6.42 | 6.42 | 380.0 | 1 |
| Estrogen receptor CHEMBL2093866 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 29.0 | nM | 7.54 | Binding affinity for estrogen receptor alpha | 12749895 |
| Estrogen receptor beta | Ki | = | 380.0 | nM | 6.42 | Binding affinity for estrogen receptor beta | 12749895 |
| Estrogen receptor | IC50 | = | 620.0 | nM | 6.21 | Inhibition of estradiol-stimulated MCF-7 breast adenocarcinoma cell proliferatio... | 12749895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12749895 | 10.1016/s0960-894x(03)00306-8 | Estrogen receptor | 2 |
| 12749895 | 10.1016/s0960-894x(03)00306-8 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine