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Compound Detail

CHEMBL221074

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Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221074
Phase Preclinical
Structure Type MOL
InChI Key LUDKSNOGWAPFQY-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
5.59
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O4S
MW 466.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.46

Activity Summary

EC50 5 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.4 8.35 4.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.1 6.085 800.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 4.0 nM 8.4 Agonist activity at human PPARalpha receptor by cell based transient transfectio... 18947994
Peroxisome proliferator-activated receptor alpha EC50 = 5.0 nM 8.3 Agonist potency at PPARalpha in CV1 cells by cell based transient transfection a... 17243659
Peroxisome proliferator-activated receptor gamma EC50 = 800.0 nM 6.1 Agonist activity at human PPARgamma receptor by cell based transient transfectio... 18947994
Peroxisome proliferator-activated receptor gamma EC50 = 860.0 nM 6.07 Agonist potency at PPARgamma in CV1 cells by cell based transient transfection a... 17243659
Peroxisome proliferator-activated receptor delta EC50 = 10000.0 nM 5.0 Agonist activity at human PPARdelta receptor by cell based transient transfectio... 18947994

Literature References

PubMed DOI Target Context # Activities
17243659 10.1021/jm058056x Peroxisome proliferator-activated receptor alpha 2
17243659 10.1021/jm058056x Peroxisome proliferator-activated receptor gamma 2
17243659 10.1021/jm058056x Peroxisome proliferator-activated receptor delta 1
18947994 10.1016/j.bmcl.2008.09.094 Peroxisome proliferator-activated receptor alpha 1
18947994 10.1016/j.bmcl.2008.09.094 Peroxisome proliferator-activated receptor delta 1
18947994 10.1016/j.bmcl.2008.09.094 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine