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Compound Detail

CHEMBL20125

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CC(C)c1ccc(NC(=O)N(CCc2ccc(SC(C)(C)C(=O)O)cc2)CCc2ccc(-c3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20125
Phase Preclinical
Structure Type MOL
InChI Key CMFMDHVGTDZSEU-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

580.8
MW (Da)
8.75
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H40N2O3S
MW 580.79
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.71

Activity Summary

EC50 5 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.77 7.735 17.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.85 5.46 1400.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 17.0 nM 7.77 In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alp... 11354382
Peroxisome proliferator-activated receptor alpha EC50 = 20.0 nM 7.7 In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alp... 11354382
Peroxisome proliferator-activated receptor gamma EC50 = 1400.0 nM 5.85 In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gam... 11354382
Peroxisome proliferator-activated receptor delta EC50 = 2000.0 nM 5.7 In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR del... 11354382
Peroxisome proliferator-activated receptor gamma EC50 = 8500.0 nM 5.07 In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gam... 11354382

Literature References

PubMed DOI Target Context # Activities
11354382 10.1016/s0960-894x(01)00188-3 Peroxisome proliferator-activated receptor alpha 2
11354382 10.1016/s0960-894x(01)00188-3 Peroxisome proliferator-activated receptor gamma 2
11354382 10.1016/s0960-894x(01)00188-3 Peroxisome proliferator-activated receptor delta 2
11354382 10.1016/s0960-894x(01)00188-3 Cricetinae gen. sp. 2

Data from ChEMBL 36 via Core Engine