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Compound Detail

CHEMBL3360964

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CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360964
Phase Preclinical
Structure Type MOL
InChI Key DIRKHQVAVLSYMA-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

482.9
MW (Da)
6.34
ALogP
5
HBA
0
HBD
52.0
PSA (Ų)
0.34
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 C21H14ClF3N2O2S2
MW 482.94
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.66

Activity Summary

EC50 4 meas. best 8.05
Ki 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver X receptor
CHEMBL3706564
 EC50 8.05 8.05 9.0 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
CHEMBL3430878
 Ki 7.92 7.92 12.0 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
CHEMBL3430879
 Ki 7.17 7.17 68.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.97 6.965 108.0 2
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver X receptor EC50 = 9.0 nM 8.05 Transactivation of LXR (unknown origin) expressed in human HeLa cells by ABCA1 L... 25435151
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta Ki = 12.0 nM 7.92 Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in i... 25435151
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha Ki = 68.0 nM 7.17 Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in ... 25435151
Oxysterols receptor LXR-beta EC50 = 108.0 nM 6.97 Agonist activity at human full length LXRbeta expressed in African green monkey ... 30004226
Oxysterols receptor LXR-beta EC50 = 110.0 nM 6.96 Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase... 25435151
Oxysterols receptor LXR-alpha EC50 = 140.0 nM 6.85 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 2
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
30004226 10.1021/acs.jmedchem.8b00045 Oxysterols receptor LXR-beta 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

Data from ChEMBL 36 via Core Engine