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Compound Detail

CHEMBL1093260

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CCS(=O)(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1093260
Phase Preclinical
Structure Type MOL
InChI Key KMWNYUWZKHLPQL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
6.08
ALogP
4
HBA
0
HBD
59.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19F3N2O2S
MW 456.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 6.88 6.88 132.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 132.0 nM 6.88 Displacement of [3H]T0901317 from human LXRbeta ligand binding domain 20350005

Literature References

PubMed DOI Target Context # Activities
20350005 10.1021/jm100034x Oxysterols receptor LXR-alpha 1
20350005 10.1021/jm100034x Oxysterols receptor LXR-beta 1

Data from ChEMBL 36 via Core Engine