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Compound Detail

CHEMBL1671987

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COc1cc(Oc2ccc(C#N)c(C(F)(F)F)c2)ccc1/C=C1\SC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1671987
Phase Preclinical
Structure Type MOL
InChI Key OFHMHEXLLMJZTE-SOFYXZRVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
4.70
ALogP
6
HBA
1
HBD
88.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H11F3N2O4S
MW 420.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid hormone receptor ERR1
CHEMBL3429
 IC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid hormone receptor ERR1 IC50 = 730.0 nM 6.14 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