Compound Detail
CHEMBL179852
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CC(C)(COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
Basic Information
| ChEMBL ID | CHEMBL179852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTMDXFVSRFQNLX-RRPNLBNLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
6.32
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.5 | nM | 9.3 | In vitro inhibition of estradiol-stimulated MCF-7 breast cancer cell proliferati... | 15582421 |
| Estrogen receptor | IC50 | = | 0.7 | nM | 9.15 | Inhibition of bindign to recombinant human estrogen receptor alpha | 15582421 |
| Estrogen receptor beta | IC50 | = | 44.0 | nM | 7.36 | Inhibition of binding to recombinant human estrogen receptor beta | 15582421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15582421 | 10.1016/j.bmcl.2004.10.036 | Estrogen receptor | 5 |
| 15582421 | 10.1016/j.bmcl.2004.10.036 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine