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Compound Detail

CHEMBL429818

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COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)cc(F)c2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429818
Phase Preclinical
Structure Type MOL
InChI Key VZTOPZAXDXYSBN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
5.37
ALogP
5
HBA
0
HBD
51.1
PSA (Ų)
0.52
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 C23H17F3N2O3S
MW 458.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

EC50 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.33 6.33 470.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 470.0 nM 6.33 Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as... 17665897
Oxysterols receptor LXR-alpha EC50 = 2100.0 nM 5.68 Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed a... 17665897

Literature References

PubMed DOI Target Context # Activities
17665897 10.1021/jm070453f Oxysterols receptor LXR-alpha 2
17665897 10.1021/jm070453f Oxysterols receptor LXR-beta 2
17665897 10.1021/jm070453f THP-1 2

Data from ChEMBL 36 via Core Engine