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Compound Detail

CHEMBL3360968

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COC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360968
Phase Preclinical
Structure Type MOL
InChI Key ZXTOKWKHXXGVMT-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

473.0
MW (Da)
5.11
ALogP
7
HBA
0
HBD
78.3
PSA (Ų)
0.38
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 C22H17ClN2O4S2
MW 472.98
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.60

Activity Summary

EC50 3 meas. best 7.19
Ki 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
CHEMBL3430878
 Ki 8.0 8.0 10.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 7.19 7.19 65.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 7.19 7.19 64.0 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
CHEMBL3430879
 Ki 6.82 6.82 150.0 1
Liver X receptor
CHEMBL3706564
 EC50 6.51 6.51 310.0 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 = 10.0 nM 8.0 Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in i... 25435151
Oxysterols receptor LXR-beta EC50 = 64.0 nM 7.19 Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase... 25435151
Oxysterols receptor LXR-alpha EC50 = 65.0 nM 7.19 Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferas... 25435151
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha Ki = 150.0 nM 6.82 Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in ... 25435151
Liver X receptor EC50 = 310.0 nM 6.51 Transactivation of LXR (unknown origin) expressed in human HeLa cells by ABCA1 L... 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
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