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Compound Detail

CHEMBL253310

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

Basic Information

ChEMBL ID CHEMBL253310
Phase Preclinical
Structure Type MOL
InChI Key RBFXKVXGGZSKSM-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

523.5
MW (Da)
5.33
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.43
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F6N3O3S2
MW 523.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.78

Activity Summary

EC50 6 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 9.52 9.52 0.3 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 8.7 8.7 2.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 6.52 6.52 300.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.4 6.4 400.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.3 6.3 500.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 0.3 nM 9.52 Agonist activity at human PPARalpha assessed as receptor activation by cell base... 18060776
Peroxisome proliferator-activated receptor alpha EC50 = 2.0 nM 8.7 Agonist activity at mouse PPARalpha assessed as receptor activation by cell base... 18060776
Peroxisome proliferator-activated receptor delta EC50 = 300.0 nM 6.52 Agonist activity at mouse PPARdelta assessed as receptor activation by cell base... 18060776
Peroxisome proliferator-activated receptor delta EC50 = 400.0 nM 6.4 Agonist activity at human PPARdelta assessed as receptor activation by cell base... 18060776
Peroxisome proliferator-activated receptor gamma EC50 = 500.0 nM 6.3 Agonist activity at human PPARgamma assessed as receptor activation by cell base... 18060776
Peroxisome proliferator-activated receptor gamma EC50 = 600.0 nM 6.22 Agonist activity at mouse PPARgamma assessed as receptor activation by cell base... 18060776

Literature References

PubMed DOI Target Context # Activities
18060776 10.1016/j.bmcl.2007.11.053 Peroxisome proliferator-activated receptor alpha 4
18060776 10.1016/j.bmcl.2007.11.053 Peroxisome proliferator-activated receptor delta 4
18060776 10.1016/j.bmcl.2007.11.053 Peroxisome proliferator-activated receptor gamma 4

Data from ChEMBL 36 via Core Engine