Compound Detail
CHEMBL3427501
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CCOc1ccc2c(Oc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3C)c(=O)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3427501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEZAERDAPVYJNL-AWNIVKPZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
6.96
ALogP
6
HBA
1
HBD
95.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.3 | 6.95 | 50.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 50.0 | nM | 7.3 | Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitiv... | 25790336 |
| Estrogen receptor | IC50 | = | 253.0 | nM | 6.6 | Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analy... | 25790336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Estrogen receptor | 2 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Hepatocyte | 2 |
Data from ChEMBL 36 via Core Engine