Compound Detail
CHEMBL291002
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
CCCc1cc(O)cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
Basic Information
| ChEMBL ID | CHEMBL291002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKOXDPCSUWAONV-BVRKHOPBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
6.02
ALogP
6
HBA
2
HBD
79.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.19 | 6.19 | 652.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 207.0 | nM | 6.68 | Binding affinity against human estrogen receptor beta (ER beta) in competitive b... | 15006374 |
| Estrogen receptor | IC50 | = | 652.0 | nM | 6.19 | 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