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Compound Detail

CHEMBL3360973

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CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360973
Phase Preclinical
Structure Type MOL
InChI Key LYVSLMPYMYETMJ-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
5.78
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25F3N2O3S
MW 514.57
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.18

Activity Summary

EC50 4 meas. best 8.51
Ki 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver X receptor
CHEMBL3706564
 EC50 8.51 8.04 3.1 2
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
CHEMBL3430878
 Ki 8.15 8.15 7.0 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
CHEMBL3430879
 Ki 7.18 7.18 66.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.85 6.85 140.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver X receptor EC50 = 3.1 nM 8.51 Transactivation of LXR in human whole blood assessed as induction of ABCA1 after... 25435151
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
Liver X receptor EC50 = 27.0 nM 7.57 Transactivation of LXR (unknown origin) expressed in human HeLa cells by ABCA1 L... 25435151
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha Ki = 66.0 nM 7.18 Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in ... 25435151
Oxysterols receptor LXR-beta EC50 = 140.0 nM 6.85 Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase... 25435151
Oxysterols receptor LXR-alpha EC50 = 200.0 nM 6.7 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