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Compound Detail

CHEMBL3814006

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CS(=O)(=O)c1cc(-c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3C(F)(F)F)s2)ccc1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3814006
Phase Preclinical
Structure Type MOL
InChI Key NLDOCDWHNYIGKV-UHFFFAOYSA-N
2
Targets
10
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

595.7
MW (Da)
5.72
ALogP
6
HBA
1
HBD
91.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24F3NO5S3
MW 595.69
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.34

Activity Summary

EC50 6 meas. best 9.0
IC50 2 meas. best 9.22
Ki 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 9.22 9.22 0.6 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 9.0 8.0133 1.0 3
Oxysterols receptor LXR-beta
CHEMBL4093
 Ki 8.89 8.89 1.3 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 7.72 7.0333 19.0 3
Oxysterols receptor LXR-alpha
CHEMBL2808
 Ki 7.7 7.7 20.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 0.6 nM 9.22 Binding to human LXRbeta by radioligand displacement assay 26990539
Oxysterols receptor LXR-beta EC50 = 1.0 nM 9.0 Binding to human LXRbeta 26990539
Oxysterols receptor LXR-beta Ki = 1.3 nM 8.89 Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin)... 26990539
Oxysterols receptor LXR-alpha EC50 = 19.0 nM 7.72 Binding affinity to human LXRalpha 26990539
Oxysterols receptor LXR-alpha Ki = 20.0 nM 7.7 Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin... 26990539
Oxysterols receptor LXR-beta EC50 = 30.0 nM 7.52 Agonist activity at human LXRbeta coexpressed in African green monkey CV1 cells ... 26990539
Oxysterols receptor LXR-beta EC50 = 30.0 nM 7.52 Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) tra... 26990539
Oxysterols receptor LXR-alpha IC50 = 34.0 nM 7.47 Binding affinity to human LXRalpha by radioligand displacement assay 26990539
Oxysterols receptor LXR-alpha EC50 = 205.0 nM 6.69 Agonist activity at human LXRalpha coexpressed in African green monkey CV1 cells... 26990539
Oxysterols receptor LXR-alpha EC50 = 205.0 nM 6.69 Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) tr... 26990539

Literature References

PubMed DOI Target Context # Activities
26990539 10.1021/acs.jmedchem.5b02029 Oxysterols receptor LXR-alpha 6
26990539 10.1021/acs.jmedchem.5b02029 Oxysterols receptor LXR-beta 6
26990539 10.1021/acs.jmedchem.5b02029 Unchecked 1

Data from ChEMBL 36 via Core Engine