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Compound Detail

CHEMBL279053

L-165461
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CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279053
Name L-165461
Phase Preclinical
Structure Type MOL
InChI Key LBEYMGDIPDOUKK-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

448.0
MW (Da)
6.18
ALogP
5
HBA
1
HBD
72.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClNO4S
MW 447.98
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.80

Activity Summary

IC50 7 meas. best 8.4
EC50 6 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.4 8.4 4.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.96 7.94 11.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.72 7.36 19.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.96 6.96 109.9 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.61 6.25 247.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.24 6.24 570.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 620.0 ng.hr.mL-1 Rattus norvegicus
CL 17.6 mL.min-1.kg-1 Rattus norvegicus
F 50.0 % Rattus norvegicus
T1/2 1.0 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 In vitro binding affinity for human PPAR delta in SPA 12657263
Peroxisome proliferator-activated receptor delta IC50 = 3.999 nM 8.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 11.0 nM 7.96 Transcriptional activation by human PPAR delta 12657263
Peroxisome proliferator-activated receptor delta EC50 = 12.0 nM 7.92 Agonist activity at human PPARdelta ligand binding domain expressed in human 293... 19928766
Peroxisome proliferator-activated receptor gamma EC50 = 19.0 nM 7.72 Transcriptional activation by human PPAR gamma 12657263
Peroxisome proliferator-activated receptor gamma EC50 = 100.0 nM 7.0 Agonist activity at human PPARgamma ligand binding domain expressed in human 293... 19928766
Peroxisome proliferator-activated receptor gamma IC50 = 110.0 nM 6.96 In vitro binding affinity for human PPAR gamma in SPA 12657263
Peroxisome proliferator-activated receptor gamma IC50 = 110.0 nM 6.96 Displacement of radio-labeled full agonist from PPARgamma receptor 21482446
Peroxisome proliferator-activated receptor gamma IC50 = 109.9 nM 6.96 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 247.0 nM 6.61 Transcriptional activation by human PPAR alpha 12657263
Peroxisome proliferator-activated receptor alpha IC50 = 570.0 nM 6.24 In vitro binding affinity for human PPAR alpha in SPA 12657263
Peroxisome proliferator-activated receptor alpha IC50 = 570.16 nM 6.24 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 1300.0 nM 5.89 Agonist activity at human PPARalpha ligand binding domain expressed in human 293... 19928766

Literature References

PubMed DOI Target Context # Activities
12657263 10.1016/s0960-894x(03)00115-x Rattus norvegicus 10
12657263 10.1016/s0960-894x(03)00115-x Peroxisome proliferator-activated receptor alpha 2
12657263 10.1016/s0960-894x(03)00115-x Peroxisome proliferator-activated receptor delta 2
12657263 10.1016/s0960-894x(03)00115-x Peroxisome proliferator-activated receptor gamma 2
12657263 10.1016/s0960-894x(03)00115-x Mus musculus 2
19928766 10.1021/jm9007399 Peroxisome proliferator-activated receptor alpha 1
19928766 10.1021/jm9007399 Peroxisome proliferator-activated receptor gamma 1
19928766 10.1021/jm9007399 Peroxisome proliferator-activated receptor delta 1
21482446 10.1016/j.ejmech.2011.03.040 Peroxisome proliferator-activated receptor gamma 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine