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Compound Detail

CHEMBL595936

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CCc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595936
Phase Preclinical
Structure Type MOL
InChI Key BUSFVFJRQBYHBW-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
5.80
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.38
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 -1.65

Activity Summary

EC50 2 meas. best 7.11
IC50 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 8.77 8.77 1.7 1
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.66 7.66 22.0 1
THP-1
CHEMBL614245
 EC50 7.11 7.11 78.0 1
HepG2
CHEMBL395
 EC50 6.92 6.92 120.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1781.0 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 2.7 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-alpha IC50 = 1.7 nM 8.77 Displacement of [3H]T0901317 from human recombinant LXRalpha LBD 20006495
Oxysterols receptor LXR-beta IC50 = 22.0 nM 7.66 Displacement of [3H]T0901317 from human recombinant LXRbeta LBD 20006495
THP-1 EC50 = 78.0 nM 7.11 Induction of ABCA1 mRNA upregulation in human THP1 cells 20006495
HepG2 EC50 = 120.0 nM 6.92 Increase in cellular triglyceride level in human HepG2 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