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Compound Detail

CHEMBL1093916

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COc1cccc2nc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1093916
Phase Preclinical
Structure Type MOL
InChI Key SJSGAVBPKLPYMR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.68
ALogP
5
HBA
0
HBD
69.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2O3S
MW 404.49
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 6.4 6.4 395.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 395.0 nM 6.4 Displacement of [3H]T0901317 from human LXRbeta ligand binding domain 20350005

Literature References

PubMed DOI Target Context # Activities
20350005 10.1021/jm100034x Oxysterols receptor LXR-alpha 1
20350005 10.1021/jm100034x Oxysterols receptor LXR-beta 1

Data from ChEMBL 36 via Core Engine