Compound Detail
CHEMBL2113027
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL2113027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYPYUWTXZVADBB-LVRGLSNDSA-N |
3
Targets
3
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)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Estrogen receptor CHEMBL2093866 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1.1 | nM | 8.96 | Inhibition of bindign to recombinant human estrogen receptor alpha | 15582421 |
| Estrogen receptor | IC50 | = | 1.2 | nM | 8.92 | In vitro inhibition of estradiol-stimulated MCF-7 breast cancer cell proliferati... | 15582421 |
| Estrogen receptor beta | IC50 | = | 19.0 | nM | 7.72 | 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