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Compound Detail

CHEMBL250896

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CCCCN(C(=O)Nc1ccc(C(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL250896
Phase Preclinical
Structure Type MOL
InChI Key YNHXCDQEDSNQCZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.7
MW (Da)
6.57
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N2O3S
MW 468.66
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.84

Activity Summary

EC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL2129
 EC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 260.0 nM 6.58 Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction 18029176

Literature References

PubMed DOI Target Context # Activities
18029176 10.1016/j.bmcl.2007.10.041 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine