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Compound Detail

CHEMBL122418

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CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122418
Phase Preclinical
Structure Type MOL
InChI Key UJHOOSFHNXHHKX-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

481.7
MW (Da)
6.63
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35NO4S
MW 481.66
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.20

Activity Summary

IC50 5 meas. best 7.34
EC50 2 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.34 7.34 46.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.34 7.285 46.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.23 7.23 59.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.12 7.12 76.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha IC50 = 46.0 nM 7.34 In vitro binding affinity was tested towards human Peroxisome proliferator activ... 14505666
NON-PROTEIN TARGET IC50 = 46.0 nM 7.34 Inhibition of Peroxisome proliferator activated receptor alpha binding 15828840
Peroxisome proliferator-activated receptor gamma IC50 = 59.0 nM 7.23 In vitro binding affinity against human peroxisome proliferator activated recept... 14505666
NON-PROTEIN TARGET IC50 = 59.0 nM 7.23 Inhibition of Peroxisome proliferator activated receptor gamma binding 15828840
Peroxisome proliferator-activated receptor alpha EC50 = 76.0 nM 7.12 In vitro activity in human Peroxisome proliferator activated receptor alpha-tran... 14505666
Peroxisome proliferator-activated receptor gamma EC50 = 80.0 nM 7.1 In vitro activity in human peroxisome proliferator activated receptor gamma-tran... 14505666

Literature References

PubMed DOI Target Context # Activities
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor alpha 2
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor delta 2
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor gamma 2
14505666 10.1016/s0960-894x(03)00785-6 NON-PROTEIN TARGET 2
15828840 10.1021/jm049383s NON-PROTEIN TARGET 2
15828840 10.1021/jm049383s PPAR alpha/gamma 1

Data from ChEMBL 36 via Core Engine