Compound Detail
CHEMBL182690
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C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)c(F)c4S[C@@H]3c3cccc(O)c3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL182690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZXXFGHTMQJWNQ-JDEMJVTFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
6.31
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 9.1 | nM | 8.04 | Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for ... | 15993065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15993065 | 10.1016/j.bmcl.2005.05.089 | Estrogen receptor beta | 1 |
| 15993065 | 10.1016/j.bmcl.2005.05.089 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine