Compound Detail
CHEMBL125362
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Oc1cccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCCC3)c(Br)c2)c1
Basic Information
| ChEMBL ID | CHEMBL125362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOOOMLILGZXPSD-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 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.82 | 6.82 | 152.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.79 | 6.79 | 161.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 4.0 | nM | 8.4 | Binding affinity for human estrogen receptor alpha | 15203156 |
| MCF7 | IC50 | = | 152.0 | nM | 6.82 | Inhibition of MCF-7 cancer cell proliferation | 15203156 |
| Estrogen receptor beta | IC50 | = | 161.0 | nM | 6.79 | 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