Compound Detail
CHEMBL3427413
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O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(F)ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL3427413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVVVXUIKYFXLSM-LFYBBSHMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
484.4
MW (Da)
6.19
ALogP
4
HBA
1
HBD
76.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 5.24 | 5.105 | 5800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 5800.0 | nM | 5.24 | Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitiv... | 25790336 |
| Estrogen receptor | IC50 | = | 10600.0 | nM | 4.97 | 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 | No relevant target | 1 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine