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Compound Detail

CHEMBL242841

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COc1cccc(C2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242841
Phase Preclinical
Structure Type MOL
InChI Key IJPQKGYDDLFFKO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.9
MW (Da)
6.02
ALogP
4
HBA
0
HBD
41.9
PSA (Ų)
0.48
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 C22H14ClF3N2O2S
MW 462.88
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.20

Activity Summary

EC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 3700.0 nM 5.43 Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as... 17665897

Literature References

PubMed DOI Target Context # Activities
17665897 10.1021/jm070453f Oxysterols receptor LXR-beta 2
17665897 10.1021/jm070453f THP-1 2
17665897 10.1021/jm070453f Oxysterols receptor LXR-alpha 1

Data from ChEMBL 36 via Core Engine