Compound Detail
CHEMBL439806
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Basic Information
| ChEMBL ID | CHEMBL439806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGBUUCIHANKAQI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
4.98
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Estrogen receptor CHEMBL2724 | IC50 | 6.94 | 6.94 | 114.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.37 | 6.37 | 429.0 | 1 |
| Estrogen receptor beta CHEMBL3021 | IC50 | 5.97 | 5.97 | 1070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 58.0 | nM | 7.24 | Binding affinity for Human Estrogen receptor-alpha | 12565955 |
| Estrogen receptor | IC50 | = | 114.0 | nM | 6.94 | Binding affinity for Rat Estrogen receptor-alpha | 12565955 |
| Estrogen receptor beta | IC50 | = | 429.0 | nM | 6.37 | Binding affinity for Human Estrogen receptor-beta | 12565955 |
| Estrogen receptor beta | IC50 | = | 1070.0 | nM | 5.97 | Binding affinity foor Rat Estrogen receptor-beta | 12565955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565955 | 10.1016/s0960-894x(02)00985-x | Estrogen receptor | 2 |
| 12565955 | 10.1016/s0960-894x(02)00985-x | Estrogen receptor beta | 2 |
Data from ChEMBL 36 via Core Engine