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Compound Detail

CHEMBL278994

L-796449
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CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278994
Name L-796449
Phase Preclinical
Structure Type MOL
InChI Key KAPDPGZDHUCILF-UHFFFAOYSA-N
6
Targets
17
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

495.0
MW (Da)
7.89
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.17
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 C28H27ClO4S
MW 495.04
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.41

Activity Summary

EC50 10 meas. best 8.39
IC50 7 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.39 8.07 4.1 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.28 8.165 5.2 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.22 8.14 6.0 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.22 8.22 6.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 8.0 8.0 10.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 7.64 7.64 23.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.27 7.27 54.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.03 7.03 94.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.12 5.12 7600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3140.0 ng.hr.mL-1 Rattus norvegicus
CL 3.3 mL.min-1.kg-1 Mus musculus
F 84.0 % Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 4.1 nM 8.39 Agonist activity for Human PPAR alpha receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor gamma EC50 = 5.2 nM 8.28 Agonist activity for Human PPAR gamma receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor delta EC50 = 6.0 nM 8.22 Transcriptional activation by human PPAR delta 12657263
Peroxisome proliferator-activated receptor delta IC50 = 5.998 nM 8.22 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 6.0 nM 8.22 In vitro binding affinity for human PPAR delta in SPA 12657263
Peroxisome proliferator-activated receptor delta EC50 = 7.9 nM 8.1 Agonist activity for Human PPAR delta receptor in transcriptional activation ass... 10691680
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 gamma EC50 = 9.0 nM 8.05 Transcriptional activation by human PPAR gamma 12657263
Peroxisome proliferator-activated receptor gamma EC50 = 10.0 nM 8.0 Agonist activity for murine PPAR gamma receptor in transcriptional activation as... 10691680
Peroxisome proliferator-activated receptor alpha EC50 = 18.0 nM 7.75 Transcriptional activation by human PPAR alpha 12657263
Peroxisome proliferator-activated receptor delta EC50 = 23.0 nM 7.64 Agonist activity for murine PPAR delta receptor in transcriptional activation as... 10691680
Peroxisome proliferator-activated receptor alpha IC50 = 54.0 nM 7.27 In vitro binding affinity for human PPAR alpha in SPA 12657263
Peroxisome proliferator-activated receptor alpha IC50 = 53.95 nM 7.27 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 94.0 nM 7.03 In vitro binding affinity for human PPAR gamma in SPA 12657263
Peroxisome proliferator-activated receptor gamma IC50 = 94.0 nM 7.03 Displacement of radio-labeled full agonist from PPARgamma receptor 21482446
Peroxisome proliferator-activated receptor gamma IC50 = 93.97 nM 7.03 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 7600.0 nM 5.12 Agonist activity for murine PPAR alpha receptor in transcriptional activation as... 10691680

Literature References

PubMed DOI Target Context # Activities
12657263 10.1016/s0960-894x(03)00115-x Rattus norvegicus 9
12657263 10.1016/s0960-894x(03)00115-x Mus musculus 5
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor alpha 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor gamma 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor delta 2
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
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
22534184 10.1016/j.ejmech.2012.03.055 Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine