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Compound Detail

CHEMBL3360963

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CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(F)cc3F)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360963
Phase Preclinical
Structure Type MOL
InChI Key KMTFPMRUPSWRTQ-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
6.03
ALogP
5
HBA
0
HBD
52.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15F5N2O2S2
MW 498.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.86

Activity Summary

EC50 2 meas. best 7.85
Ki 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
CHEMBL3430878
 Ki 8.15 8.15 7.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 7.85 7.85 14.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 7.75 7.75 18.0 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
CHEMBL3430879
 Ki 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta Ki = 7.0 nM 8.15 Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in i... 25435151
Oxysterols receptor LXR-beta EC50 = 14.0 nM 7.85 Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase... 25435151
Oxysterols receptor LXR-alpha EC50 = 18.0 nM 7.75 Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferas... 25435151
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha Ki = 20.0 nM 7.7 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