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Compound Detail

CHEMBL23296

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CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23296
Phase Preclinical
Structure Type MOL
InChI Key TZBRFAASYWFUGK-UHFFFAOYSA-N
5
Targets
35
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

487.9
MW (Da)
6.64
ALogP
5
HBA
1
HBD
72.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClF3NO4S
MW 487.93
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.79

Activity Summary

IC50 19 meas. best 8.4
EC50 16 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.4 8.3 4.0 4
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.3 8.2 5.0 2
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 7.8 6.7433 16.0 6
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.64 7.64 23.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.6 7.5833 24.9 3
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 7.5 7.4667 32.0 3
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 7.46 6.515 35.0 6
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.9 6.9 125.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.85 6.766 140.0 5
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.55 6.54 279.9 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 2520.0 ng.hr.mL-1 Rattus norvegicus
AUC 67.35 ng/g.hr Mus musculus
AUC 2140.0 ng/g.hr Mus musculus
CL 2.6 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 4.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 4.0 nM 8.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 3.999 nM 8.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 4.0 nM 8.4 Inhibition of PPAR delta 16529931
Peroxisome proliferator-activated receptor delta EC50 = 5.0 nM 8.3 Transcriptional activation by human PPAR delta 12657263
Peroxisome proliferator-activated receptor delta EC50 = 7.9 nM 8.1 Binding affinity at human GST-tagged PPARdelta ligand binding domain after 1 hr ... 22534184
Peroxisome proliferator-activated receptor delta IC50 = 10.0 nM 8.0 In vitro binding affinity for human PPAR delta in SPA 12657263
Oxysterols receptor LXR-beta EC50 = 16.0 nM 7.8 Agonist activity at human recombinant LXRbeta expressed in Escherichia coli BL21... 16124770
Oxysterols receptor LXR-beta EC50 = 16.1 nM 7.79 Effective concentration for cofactor association with recombinant liver X recept... 15911262
Oxysterols receptor LXR-beta EC50 = 16.1 nM 7.79 Effective concentration for cofactor association with recombinant liver X recept... 15911262
Peroxisome proliferator-activated receptor gamma EC50 = 23.0 nM 7.64 Transcriptional activation by human PPAR gamma 12657263
Oxysterols receptor LXR-beta IC50 = 24.9 nM 7.6 Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay 15911262
Oxysterols receptor LXR-beta IC50 = 24.9 nM 7.6 Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay 15911262
Oxysterols receptor LXR-beta IC50 = 28.0 nM 7.55 Inhibition of LXR beta 16529931
Oxysterols receptor LXR-alpha IC50 = 32.0 nM 7.5 Inhibition of LXR alpha 16529931
Oxysterols receptor LXR-alpha EC50 = 35.0 nM 7.46 Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL2... 16124770
Oxysterols receptor LXR-alpha EC50 = 35.4 nM 7.45 Effective concentration for cofactor association with recombinant liver X recept... 15911262
Oxysterols receptor LXR-alpha EC50 = 35.4 nM 7.45 Effective concentration for cofactor association with recombinant liver X recept... 15911262
Oxysterols receptor LXR-alpha IC50 = 35.4 nM 7.45 Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay 15911262
Oxysterols receptor LXR-alpha IC50 = 35.4 nM 7.45 Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay 15911262
Peroxisome proliferator-activated receptor alpha EC50 = 125.0 nM 6.9 Transcriptional activation by human PPAR alpha 12657263

Literature References

PubMed DOI Target Context # Activities
12657263 10.1016/s0960-894x(03)00115-x Rattus norvegicus 13
15911262 10.1016/j.bmcl.2005.03.100 Oxysterols receptor LXR-alpha 8
15911262 10.1016/j.bmcl.2005.03.100 Oxysterols receptor LXR-beta 8
12657263 10.1016/s0960-894x(03)00115-x Mus musculus 6
32787092 10.1021/acs.jmedchem.0c00868 ADMET 3
16124770 10.1021/np050182g Oxysterols receptor LXR-beta 3
16124770 10.1021/np050182g Oxysterols receptor LXR-alpha 3
12657263 10.1016/s0960-894x(03)00115-x Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 2
16529931 10.1016/j.bmcl.2006.02.050 Oxysterols receptor LXR-beta 2
16529931 10.1016/j.bmcl.2006.02.050 Oxysterols receptor LXR-alpha 2
12657263 10.1016/s0960-894x(03)00115-x Peroxisome proliferator-activated receptor gamma 2
12657263 10.1016/s0960-894x(03)00115-x Peroxisome proliferator-activated receptor alpha 2
16529931 10.1016/j.bmcl.2006.02.050 Peroxisome proliferator-activated receptor gamma 1
16529931 10.1016/j.bmcl.2006.02.050 Peroxisome proliferator-activated receptor delta 1
16529931 10.1016/j.bmcl.2006.02.050 Peroxisome proliferator-activated receptor alpha 1
21482446 10.1016/j.ejmech.2011.03.040 Peroxisome proliferator-activated receptor gamma 1
22534184 10.1016/j.ejmech.2012.03.055 Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine