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Compound Detail

CHEMBL3360966

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CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360966
Phase Preclinical
Structure Type MOL
InChI Key STNGIHCHDLCYEV-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

476.9
MW (Da)
6.28
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.35
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 C23H16ClF3N2O2S
MW 476.91
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.50

Activity Summary

EC50 4 meas. best 9.32
Ki 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver X receptor
CHEMBL3706564
 EC50 9.32 8.605 0.5 2
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
CHEMBL3430878
 Ki 7.89 7.89 13.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 7.31 7.31 49.0 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
CHEMBL3430879
 Ki 6.75 6.75 180.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver X receptor EC50 = 0.48 nM 9.32 Transactivation of LXR in human whole blood assessed as induction of ABCA1 after... 25435151
Liver X receptor EC50 = 13.0 nM 7.89 Transactivation of LXR (unknown origin) expressed in human HeLa cells by ABCA1 L... 25435151
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta Ki = 13.0 nM 7.89 Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in i... 25435151
Oxysterols receptor LXR-beta EC50 = 49.0 nM 7.31 Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase... 25435151
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha Ki = 180.0 nM 6.75 Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in ... 25435151
Oxysterols receptor LXR-alpha EC50 = 220.0 nM 6.66 Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferas... 25435151

Literature References

PubMed DOI Target Context # Activities
25435151 10.1016/j.bmcl.2014.11.029 Liver X receptor 4
25435151 10.1016/j.bmcl.2014.11.029 Oxysterols receptor LXR-beta 2
25435151 10.1016/j.bmcl.2014.11.029 Oxysterols receptor LXR-alpha 2
25435151 10.1016/j.bmcl.2014.11.029 Plasma 2
25435151 10.1016/j.bmcl.2014.11.029 Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta 1
25435151 10.1016/j.bmcl.2014.11.029 Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha 1
25435151 10.1016/j.bmcl.2014.11.029 Liver 1

Data from ChEMBL 36 via Core Engine