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Compound Detail

CHEMBL1172425

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CSc1nc(SCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172425
Phase Preclinical
Structure Type MOL
InChI Key JQFMWAZMMYZMOM-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
6
PK Parameters
4
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
5.48
ALogP
6
HBA
1
HBD
63.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O2S3
MW 414.58
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.93

Activity Summary

EC50 3 meas. best 6.85
IC50 3 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.85 6.85 140.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.8 6.8 158.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL4797
 EC50 6.8 6.8 158.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL4797
 IC50 6.27 6.27 539.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.75 5.75 1790.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 IC50 5.75 5.75 1770.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8860.0 ng.hr.mL-1 Mus musculus
AUC 3170.0 ng.hr.mL-1 Mus musculus
CL 1.88 mL.min-1.kg-1 Mus musculus
F 35.8 % Mus musculus
T1/2 0.76 hr Mus musculus
Vd 0.12 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 140.0 nM 6.85 Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-tra... 20527969
Peroxisome proliferator-activated receptor gamma EC50 = 158.0 nM 6.8 Partial agonist activity at mouse PPARgamma-LBD expressed in CHO-K1 cells co-tra... 20527969
Peroxisome proliferator-activated receptor gamma EC50 = 158.0 nM 6.8 Partial agonist activity at rat PPARgamma-LBD expressed in CHO-K1 cells co-trans... 20527969
Peroxisome proliferator-activated receptor gamma IC50 = 539.0 nM 6.27 Antagonist activity at rat PPARgamma-LBD expressed in CHO-K1 cells co-transfecte... 20527969
Peroxisome proliferator-activated receptor gamma IC50 = 1790.0 nM 5.75 Antagonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfec... 20527969
Peroxisome proliferator-activated receptor gamma IC50 = 1770.0 nM 5.75 Antagonist activity at mouse PPARgamma-LBD expressed in CHO-K1 cells co-transfec... 20527969

Literature References

PubMed DOI Target Context # Activities
20527969 10.1021/jm100443s Mus musculus 11
20527969 10.1021/jm100443s Peroxisome proliferator-activated receptor gamma 9
20527969 10.1021/jm100443s 3T3-L1 3
20527969 10.1021/jm100443s No relevant target 1

Data from ChEMBL 36 via Core Engine