Compound Detail
CHEMBL124482
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
Oc1ccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCCC3)c(Br)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL124482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTBCSHYTMNCDPU-SXOMAYOGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
7.41
ALogP
6
HBA
2
HBD
52.9
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.96 | 6.96 | 111.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 5.0 | nM | 8.3 | Binding affinity for human estrogen receptor alpha | 15203156 |
| MCF7 | IC50 | = | 67.0 | nM | 7.17 | Inhibition of MCF-7 cancer cell proliferation | 15203156 |
| Estrogen receptor beta | IC50 | = | 111.0 | nM | 6.96 | Binding affinity for human estrogen receptor beta | 15203156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15203156 | 10.1016/j.bmcl.2004.04.101 | Estrogen receptor | 2 |
| 15203156 | 10.1016/j.bmcl.2004.04.101 | Estrogen receptor beta | 1 |
| 15203156 | 10.1016/j.bmcl.2004.04.101 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine