Compound Detail
CHEMBL284453
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O=C1c2ccc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL284453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AETJFEZDSLASSU-XTEPFMGCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
5.06
ALogP
6
HBA
2
HBD
79.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 5.71 | 5.71 | 1947.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 49.0 | nM | 7.31 | Binding affinity against human estrogen receptor alpha in competitive binding as... | 15006374 |
| Estrogen receptor beta | IC50 | = | 1947.0 | nM | 5.71 | Binding affinity against human estrogen receptor beta (ER beta) in competitive b... | 15006374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006374 | 10.1016/j.bmcl.2004.01.031 | Estrogen receptor | 3 |
| 15006374 | 10.1016/j.bmcl.2004.01.031 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine