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Compound Detail

CHEMBL594050

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Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL594050
Phase Preclinical
Structure Type MOL
InChI Key ZMLDZMJEIPYMEJ-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
6.33
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.34
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 C24H21F3N2O3S
MW 474.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.60

Activity Summary

EC50 2 meas. best 6.75
IC50 2 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 8.27 8.27 5.4 1
HepG2
CHEMBL395
 EC50 6.75 6.75 179.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 6.61 6.61 248.0 1
THP-1
CHEMBL614245
 EC50 6.55 6.55 280.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1291.0 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 0.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-alpha IC50 = 5.4 nM 8.27 Displacement of [3H]T0901317 from human recombinant LXRalpha LBD 20006495
HepG2 EC50 = 179.0 nM 6.75 Increase in cellular triglyceride level in human HepG2 cells 20006495
Oxysterols receptor LXR-beta IC50 = 248.0 nM 6.61 Displacement of [3H]T0901317 from human recombinant LXRbeta LBD 20006495
THP-1 EC50 = 280.0 nM 6.55 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