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Compound Detail

CHEMBL3360960

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CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360960
Phase Preclinical
Structure Type MOL
InChI Key WPGIFTVVEKGIGJ-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

550.5
MW (Da)
5.86
ALogP
6
HBA
0
HBD
79.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H15F5N2O3S2
MW 550.53
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.70

Activity Summary

EC50 2 meas. best 8.7
Ki 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 8.7 8.7 2.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 8.4 8.4 4.0 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
CHEMBL3430878
 Ki 7.96 7.96 11.0 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
CHEMBL3430879
 Ki 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 2.0 nM 8.7 Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase... 25435151
Oxysterols receptor LXR-alpha EC50 = 4.0 nM 8.4 Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferas... 25435151
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta Ki = 11.0 nM 7.96 Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in i... 25435151
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha Ki = 11.0 nM 7.96 Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in ... 25435151

Literature References

PubMed DOI Target Context # Activities
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 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