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Compound Detail

CHEMBL243063

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O=C(c1c(F)cc(F)cc1F)N1N=C(c2ccc(F)cc2)SC1c1ccccc1OC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243063
Phase Preclinical
Structure Type MOL
InChI Key NEYYMHOBVMYCFZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
6.09
ALogP
4
HBA
0
HBD
41.9
PSA (Ų)
0.41
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 C22H12F6N2O2S
MW 482.41
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.30

Activity Summary

EC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.82 6.82 150.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 150.0 nM 6.82 Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as... 17665897
Oxysterols receptor LXR-alpha EC50 = 1900.0 nM 5.72 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