Compound Detail
CHEMBL3422043
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Basic Information
| ChEMBL ID | CHEMBL3422043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDYQORQPBJHCOL-IZHYLOQSSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
3.98
ALogP
6
HBA
2
HBD
86.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.32
IC50 1 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | EC50 | 7.32 | 7.32 | 47.7 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 7.25 | 7.25 | 56.5 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.15 | 6.15 | 715.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | EC50 | = | 47.7 | nM | 7.32 | Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor a... | 25751283 |
| Estrogen receptor | EC50 | = | 56.5 | nM | 7.25 | Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor ... | 25751283 |
| Aromatase | IC50 | = | 715.0 | nM | 6.15 | Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumari... | 25751283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25751283 | 10.1021/jm501218e | Estrogen receptor | 2 |
| 25751283 | 10.1021/jm501218e | Aromatase | 1 |
| 25751283 | 10.1021/jm501218e | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine