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Compound Detail

CHEMBL218784

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CC(C)(Oc1ccc(CNC(=O)c2cnc(-c3ccccc3)s2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218784
Phase Preclinical
Structure Type MOL
InChI Key AFDXRWONGGZRBQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
3.98
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O4S
MW 396.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.32

Activity Summary

EC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 120.0 nM 6.92 Agonist potency at PPARalpha in CV1 cells by cell based transient transfection a... 17243659

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 delta 1
17243659 10.1021/jm058056x Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine