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Compound Detail

CHEMBL1671989

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N#Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)c3ccccc23)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1671989
Phase Preclinical
Structure Type MOL
InChI Key CIRQREHSLLSRKH-OCKHKDLRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
5.85
ALogP
5
HBA
1
HBD
79.2
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H11F3N2O3S
MW 440.40
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid hormone receptor ERR1
CHEMBL3429
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid hormone receptor ERR1 IC50 = 2600.0 nM 5.58 Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recrui... 21218783

Literature References

PubMed DOI Target Context # Activities
21218783 10.1021/jm101063h Steroid hormone receptor ERR1 1

Data from ChEMBL 36 via Core Engine