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Compound Detail

CHEMBL188846

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C=Cc1cc(O)cc2nc(-c3ccc(O)cc3F)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188846
Phase Preclinical
Structure Type MOL
InChI Key UWLQDINNZOCWIX-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

271.2
MW (Da)
3.69
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10FNO3
MW 271.25
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.09

Activity Summary

IC50 4 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 8.72 8.7 1.9 3
Estrogen receptor
CHEMBL206
 IC50 6.64 6.64 227.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 1.9 nM 8.72 Inhibitory concentration against human ER beta expressed in Escherichia coli was... 15456246
Estrogen receptor beta IC50 = 1.9 nM 8.72 Binding affinity to ERbeta 17459530
Estrogen receptor beta IC50 = 2.2 nM 8.66 Binding affinity to ERbeta 17459530
Estrogen receptor IC50 = 227.0 nM 6.64 Inhibitory concentration against human ER alpha expressed in Escherichia coli wa... 15456246

Literature References

PubMed DOI Target Context # Activities
15456246 10.1021/jm049719y Estrogen receptor beta 2
15456246 10.1021/jm049719y Estrogen receptor 2
17459530 10.1016/j.ejmech.2007.03.002 Estrogen receptor beta 2
15456246 10.1021/jm049719y Mus musculus 1

Data from ChEMBL 36 via Core Engine