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Compound Detail

CHEMBL3360974

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CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360974
Phase Preclinical
Structure Type MOL
InChI Key MVEYCHUAHRZQOD-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

481.0
MW (Da)
5.41
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25ClN2O3S
MW 481.02
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.27

Activity Summary

EC50 4 meas. best 8.49
Ki 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
CHEMBL3430878
 Ki 9.0 9.0 1.0 1
Liver X receptor
CHEMBL3706564
 EC50 8.49 8.205 3.2 2
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
CHEMBL3430879
 Ki 7.6 7.6 25.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 7.18 7.18 66.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 7.07 7.07 85.0 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 = 1.0 nM 9.0 Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in i... 25435151
Liver X receptor EC50 = 3.2 nM 8.49 Transactivation of LXR in human whole blood assessed as induction of ABCA1 after... 25435151
Liver X receptor EC50 = 12.0 nM 7.92 Transactivation of LXR (unknown origin) expressed in human HeLa cells by ABCA1 L... 25435151
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha Ki = 25.0 nM 7.6 Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in ... 25435151
Oxysterols receptor LXR-beta EC50 = 66.0 nM 7.18 Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase... 25435151
Oxysterols receptor LXR-alpha EC50 = 85.0 nM 7.07 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