Compound Detail
CHEMBL93308
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Oc1ccc([C@@H]2Sc3c(O)cc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL93308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URLLDRDPXYLMTI-FTJBHMTQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
5.64
ALogP
7
HBA
3
HBD
82.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.1 | 6.1 | 788.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 25.0 | nM | 7.6 | Displacement of [3H]17-beta-estradiol from full length human estrogen receptor a... | 15125925 |
| Estrogen receptor beta | IC50 | = | 788.0 | nM | 6.1 | Displacement of [3H]17-beta-estradiol from full length human estrogen receptor b... | 15125925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125925 | 10.1016/j.bmcl.2004.03.074 | Estrogen receptor | 4 |
| 15125925 | 10.1016/j.bmcl.2004.03.074 | Estrogen receptor beta | 2 |
Data from ChEMBL 36 via Core Engine