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Compound Detail

CHEMBL242620

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COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242620
Phase Preclinical
Structure Type MOL
InChI Key QFPFADQBVCQGIH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

476.4
MW (Da)
5.51
ALogP
5
HBA
0
HBD
51.1
PSA (Ų)
0.46
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 C23H16F4N2O3S
MW 476.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

EC50 2 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 7.12 7.12 76.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 16750.0 ng.hr.mL-1 Mus musculus
AUC 35728.17 ng.hr.mL-1 Mus musculus
CL 2.26 mL.min-1.kg-1 Mus musculus
Cmax 6900.0 nM Mus musculus
Cmax 70900.0 nM Mus musculus
F 11.0 % Mus musculus
T1/2 4.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 76.0 nM 7.12 Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as... 17665897
Oxysterols receptor LXR-alpha EC50 = 1400.0 nM 5.85 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 Mus musculus 8
17665897 10.1021/jm070453f Liver 2
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