Compound Detail
CHEMBL182402
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C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL182402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQIHZXMANDEWIH-GSGOWXKQSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
6.17
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 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.28 | 7.28 | 52.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.2 | nM | 9.7 | Antiproliferative activity against human breast cancer MCF7 cell line in presenc... | 16203138 |
| Estrogen receptor | IC50 | = | 1.3 | nM | 8.89 | Inhibition of binding to recombinant human ERalpha by scintillation proximity as... | 16203138 |
| Estrogen receptor beta | IC50 | = | 52.0 | nM | 7.28 | Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for ... | 15993065 |
| Estrogen receptor beta | IC50 | = | 52.0 | nM | 7.28 | Inhibition of binding to recombinant human ERbeta by scintillation proximity ass... | 16203138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16203138 | 10.1016/j.bmcl.2005.08.084 | Estrogen receptor | 2 |
| 16203138 | 10.1016/j.bmcl.2005.08.084 | Rattus norvegicus | 2 |
| 15993065 | 10.1016/j.bmcl.2005.05.089 | Estrogen receptor beta | 1 |
| 15993065 | 10.1016/j.bmcl.2005.05.089 | Estrogen receptor | 1 |
| 16203138 | 10.1016/j.bmcl.2005.08.084 | Estrogen receptor beta | 1 |
| 16203138 | 10.1016/j.bmcl.2005.08.084 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine