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Compound Detail

CHEMBL4533857

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COc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4533857
Phase Preclinical
Structure Type MOL
InChI Key AFDDUGFHZUJENJ-AWNIVKPZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.3
MW (Da)
4.70
ALogP
4
HBA
1
HBD
85.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14F6N2O3
MW 444.33
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid hormone receptor ERR1
CHEMBL3429
 IC50 8.36 8.36 4.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid hormone receptor ERR1 IC50 = 4.33 nM 8.36 Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-c... 31097997

Literature References

PubMed DOI Target Context # Activities
31097997 10.1021/acsmedchemlett.9b00025 Steroid hormone receptor ERR1 1

Data from ChEMBL 36 via Core Engine