Compound Detail
CHEMBL175525
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Basic Information
| ChEMBL ID | CHEMBL175525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDXLDHCWXKUFFD-AATRIKPKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
284.4
MW (Da)
4.27
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aryl hydrocarbon receptor CHEMBL4725 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 6.42 | 6.42 | 380.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aryl hydrocarbon receptor | Ki | = | 5.0 | nM | 8.3 | Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol inc... | 15634023 |
| Estrogen receptor | Ki | = | 380.8 | nM | 6.42 | Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubate... | 15634023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634023 | 10.1021/jm0498194 | Aryl hydrocarbon receptor | 1 |
| 15634023 | 10.1021/jm0498194 | Estrogen receptor | 1 |
| 15634023 | 10.1021/jm0498194 | A549 | 1 |
| 15634023 | 10.1021/jm0498194 | MCF7 | 1 |
| 15634023 | 10.1021/jm0498194 | T47D | 1 |
| - | 10.1007/s00044-007-9055-2 | Aryl hydrocarbon receptor | 1 |
Data from ChEMBL 36 via Core Engine