Compound Detail
CHEMBL92635
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CC1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL92635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJSJNSRAGFPCKF-WUFINQPMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
6.18
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.1 | 8.75 | 0.8 | 2 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.96 | 6.92 | 109.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.8 | nM | 9.1 | Displacement of [3H]17-beta-estradiol from full length human estrogen receptor a... | 15125925 |
| Estrogen receptor | IC50 | = | 4.0 | nM | 8.4 | Potency in cellular transactivation assay utilizing HEK293 cells stably co-trans... | 15125925 |
| Estrogen receptor beta | IC50 | = | 109.0 | nM | 6.96 | Displacement of [3H]17-beta-estradiol from full length human estrogen receptor b... | 15125925 |
| Estrogen receptor beta | IC50 | = | 131.8 | nM | 6.88 | Potency in cellular transactivation assay utilizing HEK293 cells stably co-trans... | 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