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Compound Detail

CHEMBL402100

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

Basic Information

ChEMBL ID CHEMBL402100
Phase Preclinical
Structure Type MOL
InChI Key PALPAEXDGPKNEA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

487.4
MW (Da)
5.57
ALogP
4
HBA
2
HBD
71.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F6N3O2S
MW 487.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.92

Activity Summary

EC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 450.0 nM 6.35 Agonist activity at human PPARalpha 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 3
18060776 10.1016/j.bmcl.2007.11.053 Peroxisome proliferator-activated receptor delta 2
18060776 10.1016/j.bmcl.2007.11.053 Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine