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Compound Detail

CHEMBL456237

LXR-623
Phase I
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Phase I
Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456237
Name LXR-623
Phase Phase I
Structure Type MOL
InChI Key KYWWJENKIMRJBI-UHFFFAOYSA-N

Known Names

Lx-623 Lx623 Lxr-623 WAY-252623 Way252623
12
Targets
32
Activities
3
Assay Types
4
PK Parameters
20
Publications
5
Known Names
2
Mechanisms

Molecular Properties

422.8
MW (Da)
6.70
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Chemical Probe

Extended Properties

Molecular Formula C21H12ClF5N2
MW 422.78
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.58

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
LXR-beta agonist AGONIST Oxysterols receptor LXR-beta ✓ ✓
LXR-alpha agonist AGONIST Oxysterols receptor LXR-alpha ✓ ✓

Activity Summary

EC50 22 meas. best 9.67
IC50 8 meas. best 7.62
Ki 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
CHEMBL3430878
 EC50 9.67 9.67 0.2 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
CHEMBL3430879
 EC50 9.37 9.37 0.4 1
Oxysterols receptor LXR-beta
CHEMBL4093
 Ki 7.85 7.85 14.2 2
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 7.62 6.4529 24.0 7
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.62 7.62 24.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.75 5.9443 179.0 7
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 6.75 6.75 179.0 1
THP-1
CHEMBL614245
 EC50 6.27 6.1433 540.0 3
Glucocorticoid receptor
CHEMBL2034
 IC50 6.0 6.0 1000.0 1
HepG2
CHEMBL395
 EC50 6.0 5.7967 1000.0 3
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 IC50 5.75 5.75 1770.0 1
Androgen receptor
CHEMBL1871
 IC50 5.64 5.64 2300.0 1
U-251
CHEMBL615022
 IC50 5.51 5.51 3060.0 1
U-87 MG
CHEMBL614247
 IC50 5.21 5.21 6140.0 1
A 172
CHEMBL614512
 IC50 5.08 5.08 8300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 15312.0 ng/ml Rattus norvegicus
AUC 13057.0 ng/ml Rattus norvegicus
Cmax 8340.04 nM Rattus norvegicus
Cmax 6748.19 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta EC50 = 0.212 nM 9.67 Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured af... 32248003
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha EC50 = 0.431 nM 9.37 Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured a... 32248003
Oxysterols receptor LXR-beta Ki = 14.2 nM 7.85 Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant hum... 32248003
Oxysterols receptor LXR-beta Ki = 14.2 nM 7.85 Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli ... 31202993
Oxysterols receptor LXR-beta EC50 = 24.0 nM 7.62 ligand sensing assay (LiSA): As used herein, reference to the activity of an LXR... -
Oxysterols receptor LXR-beta EC50 = 24.0 nM 7.62 ligand sensing assay (LiSA): As used herein, reference to the activity of an LXR... -
Oxysterols receptor LXR-beta EC50 = 24.0 nM 7.62 TBD: TBD -
Oxysterols receptor LXR-beta IC50 = 24.0 nM 7.62 Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escheri... 18973288
Oxysterols receptor LXR-alpha EC50 = 179.0 nM 6.75 ligand sensing assay (LiSA): As used herein, reference to the activity of an LXR... -
Oxysterols receptor LXR-alpha IC50 = 179.0 nM 6.75 Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escher... 18973288
Oxysterols receptor LXR-alpha EC50 = 179.0 nM 6.75 TBD: TBD -
Oxysterols receptor LXR-alpha EC50 = 179.0 nM 6.75 ligand sensing assay (LiSA): As used herein, reference to the activity of an LXR... -
THP-1 EC50 = 541.0 nM 6.27 Effect on ABCA1 gene expression in human differentiated THP1 cells 18973288
THP-1 EC50 = 540.0 nM 6.27 Effect on ABCA1 gene expression in human differentiated THP1 cells 19962892
Oxysterols receptor LXR-beta EC50 = 900.0 nM 6.05 Partial agonist activity at recombinant human GAL4-DBD-fused LXRbeta-LBD express... 28169169
HepG2 EC50 = 1000.0 nM 6.0 Effect on triglyceride accumulation in human HepG2 cells 19962892
Glucocorticoid receptor IC50 = 1000.0 nM 6.0 Displacement of radiolabeled Dexamethasone from human glucocorticoid receptor by... 18973288
THP-1 EC50 = 1275.0 nM 5.89 Stimulation of [3H]cholesterol efflux in human THP1 foam cells loaded with ac-LD... 18973288
Oxysterols receptor LXR-alpha EC50 = 1440.0 nM 5.84 Partial agonist activity at recombinant human GAL4-DBD-fused LXRalpha-LBD expres... 28169169
Nuclear receptor subfamily 1 group I member 2 IC50 = 1770.0 nM 5.75 Displacement of radiolabeled TO901317 from human PXR by scintillation proximity ... 18973288

Literature References

PubMed DOI Target Context # Activities
20350005 10.1021/jm100034x Oxysterols receptor LXR-beta 14
20350005 10.1021/jm100034x Oxysterols receptor LXR-alpha 14
- 10.6019/CHEMBL5303304 HEK-293T 10
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5303304 U2OS 5
32248003 10.1016/j.ejmech.2020.112240 Unchecked 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
18973288 10.1021/jm800799q HepG2 4
18973288 10.1021/jm800799q THP-1 4
19962892 10.1016/j.bmcl.2009.11.062 Plasma 3
18973288 10.1021/jm800799q Oxysterols receptor LXR-alpha 3
18973288 10.1021/jm800799q Oxysterols receptor LXR-beta 3
32248003 10.1016/j.ejmech.2020.112240 U-87 MG 2
19962892 10.1016/j.bmcl.2009.11.062 Oxysterols receptor LXR-beta 2
19962892 10.1016/j.bmcl.2009.11.062 HepG2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
19962892 10.1016/j.bmcl.2009.11.062 Oxysterols receptor LXR-alpha 2
19962892 10.1016/j.bmcl.2009.11.062 THP-1 2
32248003 10.1016/j.ejmech.2020.112240 Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2

Data from ChEMBL 36 via Core Engine