Compound Detail
CHEMBL3427415
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Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O
Basic Information
| ChEMBL ID | CHEMBL3427415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWUMNOKLUCGAHO-MDWZMJQESA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
482.4
MW (Da)
6.56
ALogP
5
HBA
1
HBD
86.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
EC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.82 | 7.19 | 15.0 | 3 |
| MCF7 CHEMBL387 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 35.0 | % | Rattus norvegicus |
| Fu | 0.0016 | - | Homo sapiens |
| Fu | 0.0032 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 15.0 | nM | 7.82 | Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitiv... | 25790336 |
| MCF7 | EC50 | = | 20.0 | nM | 7.7 | Inhibition of cell proliferation in human MCF7 cells after 7 days by laser scann... | 25790336 |
| Estrogen receptor | IC50 | = | 100.0 | nM | 7.0 | Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analy... | 25790336 |
| Estrogen receptor | IC50 | = | 180.0 | nM | 6.75 | Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of es... | 25790336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Estrogen receptor | 4 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | No relevant target | 3 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Rattus norvegicus | 3 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Plasma | 2 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Hepatocyte | 2 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | MCF7 | 1 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine