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Compound Detail

CHEMBL604905

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CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(COc2cccc(S(C)(=O)=O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL604905
Phase Preclinical
Structure Type MOL
InChI Key AEORKEIKSMCFSB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
5.57
ALogP
5
HBA
0
HBD
60.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21F3N2O3S
MW 474.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 6.54 6.54 292.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-alpha IC50 = 292.0 nM 6.54 Displacement of [3H]T0901317 from human recombinant LXRalpha LBD 20005711

Literature References

PubMed DOI Target Context # Activities
20005711 10.1016/j.bmcl.2009.11.098 Oxysterols receptor LXR-alpha 2
20005711 10.1016/j.bmcl.2009.11.098 Oxysterols receptor LXR-beta 2

Data from ChEMBL 36 via Core Engine