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Compound Detail

CHEMBL1098831

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CCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098831
Phase Preclinical
Structure Type MOL
InChI Key VJEBBKVWKHODQJ-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
6.38
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.37
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 C24H18F3NO2S
MW 441.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.13

Activity Summary

EC50 4 meas. best 6.81
IC50 2 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.48 7.48 33.0 1
HepG2
CHEMBL395
 EC50 6.81 6.81 156.0 1
J774
CHEMBL614123
 EC50 6.81 6.81 156.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 6.44 6.44 362.0 1
Huh-7
CHEMBL614039
 EC50 6.28 6.28 521.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.97 5.97 1080.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Rattus norvegicus
T1/2 0.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 33.0 nM 7.48 Displacement of [3H]T0901317 from LXRbeta ligand binding domain 20382019
J774 EC50 = 156.0 nM 6.81 Upregulation of ABCA1 mRNA level in mouse J774 cells 20382019
HepG2 EC50 = 156.0 nM 6.81 Increase in triglyceride level in human HepG2 cells 20382019
Oxysterols receptor LXR-alpha IC50 = 362.0 nM 6.44 Displacement of [3H]T0901317 from LXRalpha ligand binding domain 20382019
Huh-7 EC50 = 521.0 nM 6.28 Upregulation of SREB1c mRNA level in human HuH7 cells 20382019
Oxysterols receptor LXR-beta EC50 = 1080.0 nM 5.97 Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cell... 20382019

Literature References

PubMed DOI Target Context # Activities
20382019 10.1016/j.bmcl.2010.03.031 Oxysterols receptor LXR-beta 3
20382019 10.1016/j.bmcl.2010.03.031 Liver microsomes 2
20382019 10.1016/j.bmcl.2010.03.031 J774 2
20382019 10.1016/j.bmcl.2010.03.031 Huh-7 2
20382019 10.1016/j.bmcl.2010.03.031 HepG2 2
20382019 10.1016/j.bmcl.2010.03.031 Oxysterols receptor LXR-alpha 1

Data from ChEMBL 36 via Core Engine