Compound Detail
CHEMBL33230
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COc1cc([C@@H]2C(=O)c3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL33230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOVJTHCFFRUYFF-XRKRLSELSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
5.07
ALogP
7
HBA
2
HBD
88.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 6.38 | 6.38 | 413.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 413.0 | nM | 6.38 | Binding affinity against human estrogen receptor alpha in competitive binding as... | 15006374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006374 | 10.1016/j.bmcl.2004.01.031 | Estrogen receptor | 3 |
| 15006374 | 10.1016/j.bmcl.2004.01.031 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine