Compound Detail
CHEMBL3427402
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Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
Basic Information
| ChEMBL ID | CHEMBL3427402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGOPFRYXITYBBT-NYYWCZLTSA-N |
1
Targets
4
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
6.26
ALogP
6
HBA
2
HBD
106.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.3 | 8.6725 | 0.5 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| Fu | 0.0012 | - | Homo sapiens |
| Fu | 0.0084 | - | Mus musculus |
| Fu | 0.0037 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.5 | nM | 9.3 | Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitiv... | 25790336 |
| Estrogen receptor | IC50 | = | 2.7 | nM | 8.57 | Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analy... | 25790336 |
| Estrogen receptor | IC50 | = | 3.9 | nM | 8.41 | Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of es... | 25790336 |
| Estrogen receptor | IC50 | = | 3.9 | nM | 8.41 | Agonist activity at ER alpha in human MCF7 cells assessed as PR gene expression ... | 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 | Plasma | 3 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Hepatocyte | 3 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Rattus norvegicus | 3 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | MCF7 | 1 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine