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Compound Detail

CHEMBL1671986

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CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1671986
Phase Preclinical
Structure Type MOL
InChI Key RKQWYTCBNBITFM-IUXPMGMMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
5.09
ALogP
6
HBA
1
HBD
88.4
PSA (Ų)
0.66
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 C20H13F3N2O4S
MW 434.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid hormone receptor ERR1
CHEMBL3429
 IC50 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid hormone receptor ERR1 IC50 = 350.0 nM 6.46 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