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Compound Detail

CHEMBL3427407

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Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)c(F)c2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3427407
Phase Preclinical
Structure Type MOL
InChI Key XPSHNFWXFJXFDK-NYYWCZLTSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
5.64
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H16F2O6
MW 450.39
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.13

Activity Summary

IC50 2 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.49 7.39 3.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 3.2 nM 8.49 Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitiv... 25790336
Estrogen receptor IC50 = 509.0 nM 6.29 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 2
25790336 10.1021/acs.jmedchem.5b00066 Hepatocyte 2

Data from ChEMBL 36 via Core Engine