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Compound Detail

CHEMBL3740002

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O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cnc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3740002
Phase Preclinical
Structure Type MOL
InChI Key DWICMVYFMPAZJL-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
2.85
ALogP
5
HBA
1
HBD
89.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14F3N3O3S
MW 409.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.80

Activity Summary

IC50 5 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 6.62 5.602 241.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 241.0 nM 6.62 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 24 hrs by TR-... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 1431.0 nM 5.84 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 3 hrs by TR-F... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 2322.0 nM 5.63 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 2 hrs by TR-F... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 6815.0 nM 5.17 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 1 hr by TR-FR... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 17611.0 nM 4.75 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 40 mins by TR... 26707845

Literature References

PubMed DOI Target Context # Activities
26707845 10.1016/j.bmc.2015.12.012 Peroxisome proliferator-activated receptor delta 6
26707845 10.1016/j.bmc.2015.12.012 Peroxisome proliferator-activated receptor gamma 4
26707845 10.1016/j.bmc.2015.12.012 Peroxisome proliferator-activated receptor alpha 2

Data from ChEMBL 36 via Core Engine