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Compound Detail

CHEMBL606862

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CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4ccccc34)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606862
Phase Preclinical
Structure Type MOL
InChI Key BRIMRPVALXEWHB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.20
ALogP
5
HBA
1
HBD
99.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N2O4S
MW 418.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 5.54 5.54 2850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 2850.0 nM 5.54 Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escheri... 19962892

Literature References

PubMed DOI Target Context # Activities
19962892 10.1016/j.bmcl.2009.11.062 Oxysterols receptor LXR-alpha 1
19962892 10.1016/j.bmcl.2009.11.062 Oxysterols receptor LXR-beta 1

Data from ChEMBL 36 via Core Engine