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Compound Detail

CHEMBL3953814

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CN(C)CCOc1ccc(/C(=C(/CCCO)c2cccc(F)c2)c2ccc(Br)cc2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3953814
Phase Preclinical
Structure Type MOL
InChI Key BGULTHNBAVATEI-JTHROIFXSA-N
Parent Compound CHEMBL3991207
Active Moiety CHEMBL3991207
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

498.4
MW (Da)
6.26
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30BrClFNO2
MW 534.90
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL4245
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 1100.0 nM 5.96 Inhibition of fluorescien-conjugated coactivator PGC1a binding to GST-tagged hum... 27236015

Literature References

PubMed DOI Target Context # Activities
27236015 10.1016/j.ejmech.2016.04.076 Estrogen-related receptor gamma 2

Data from ChEMBL 36 via Core Engine