Compound Detail
CHEMBL70117
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O=S1(=O)c2cc(O)ccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL70117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYACGNJNGGJNNN-SXOMAYOGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.61
ALogP
7
HBA
2
HBD
96.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 5.22 | 5.22 | 5950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1090.0 | nM | 5.96 | Binding affinity towards human recombinant Estrogen receptor alpha was determine... | 15084115 |
| Estrogen receptor beta | IC50 | = | 5950.0 | nM | 5.22 | Binding affinity towards human recombinant Estrogen receptor beta was determined | 15084115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15084115 | 10.1021/jm034243o | Estrogen receptor | 1 |
| 15084115 | 10.1021/jm034243o | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine