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Compound Detail

CHEMBL595483

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CCS(=O)(=O)c1cccc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595483
Phase Preclinical
Structure Type MOL
InChI Key PZJQTRGWISHVPT-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
5.94
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.37
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 C23H19F3N2O3S
MW 460.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.73

Activity Summary

EC50 2 meas. best 6.58
IC50 2 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 8.24 8.24 5.7 1
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 6.89 6.89 128.0 1
HepG2
CHEMBL395
 EC50 6.58 6.58 262.0 1
THP-1
CHEMBL614245
 EC50 6.45 6.45 357.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2944.0 ng.hr.mL-1 Mus musculus
T1/2 0.5 hr Mus musculus
T1/2 0.5 hr Rattus norvegicus
T1/2 0.5 hr Homo sapiens
T1/2 4.7 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-alpha IC50 = 5.7 nM 8.24 Displacement of [3H]T0901317 from human recombinant LXRalpha LBD 20006495
Oxysterols receptor LXR-beta IC50 = 128.0 nM 6.89 Displacement of [3H]T0901317 from human recombinant LXRbeta LBD 20006495
HepG2 EC50 = 262.0 nM 6.58 Increase in cellular triglyceride level in human HepG2 cells 20006495
THP-1 EC50 = 357.0 nM 6.45 Induction of ABCA1 mRNA upregulation in human THP1 cells 20006495

Literature References

PubMed DOI Target Context # Activities
20006495 10.1016/j.bmcl.2009.11.099 THP-1 2
20006495 10.1016/j.bmcl.2009.11.099 HepG2 2
20006495 10.1016/j.bmcl.2009.11.099 Liver microsomes 2
20006495 10.1016/j.bmcl.2009.11.099 Mus musculus 2
20006495 10.1016/j.bmcl.2009.11.099 Oxysterols receptor LXR-alpha 1
20006495 10.1016/j.bmcl.2009.11.099 Oxysterols receptor LXR-beta 1
20006495 10.1016/j.bmcl.2009.11.099 Liver X receptor (LXR alpha AND LXR beta) 1
20006495 10.1016/j.bmcl.2009.11.099 ADMET 1

Data from ChEMBL 36 via Core Engine