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Compound Detail

CHEMBL59132

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Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59132
Phase Preclinical
Structure Type MOL
InChI Key GUTCYOKMCPFRGH-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.17
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O4S
MW 408.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.82

Activity Summary

EC50 5 meas. best 9.35
IC50 2 meas. best 7.85
Ki 1 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3T3-L1
CHEMBL614510
 EC50 9.35 9.35 0.5 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.5 8.3 3.2 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.37 8.37 4.3 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.85 7.85 14.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.11 6.11 771.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.39 5.39 4086.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3T3-L1 EC50 = 0.45 nM 9.35 Effective concentration for 50% enhancement of insulin-induced triglyceride accu... 9599241
3T3-L1 EC50 = 0.45 nM 9.35 Effective concentration for 50% enhancement of insulin-induced triglyceride accu... 9599241
Peroxisome proliferator-activated receptor gamma EC50 = 3.162 nM 8.5 Activation of peroxisome proliferator activated receptor gamma measured by induc... 9836620
Peroxisome proliferator-activated receptor gamma Ki = 4.266 nM 8.37 In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma... 9836620
Peroxisome proliferator-activated receptor gamma EC50 = 8.0 nM 8.1 Binding affinity at human PPAR gamma 11405642
Peroxisome proliferator-activated receptor gamma IC50 = 14.0 nM 7.85 Binding affinity at human peroxidase proliferator activated receptor gamma (hPPA... 11405642
Peroxisome proliferator-activated receptor alpha EC50 = 771.0 nM 6.11 Binding affinity at human PPAR alpha 11405642
Peroxisome proliferator-activated receptor alpha IC50 = 4086.0 nM 5.39 Binding affinity towards human peroxidase proliferator activated receptor alpha ... 11405642

Literature References

PubMed DOI Target Context # Activities
1635060 10.1021/jm00092a012 Mus musculus 6
11405642 10.1021/jm0155188 Peroxisome proliferator-activated receptor gamma 3
11405642 10.1021/jm0155188 Peroxisome proliferator-activated receptor alpha 3
9836620 10.1021/jm9804127 Peroxisome proliferator-activated receptor gamma 2
9599241 10.1021/jm970771m 3T3-L1 2
1469692 10.1021/jm00102a016 Mus musculus 2

Data from ChEMBL 36 via Core Engine