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Compound Detail

CHEMBL86688

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CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86688
Phase Preclinical
Structure Type MOL
InChI Key CJGRPCBFIYJMOR-NHOMFQCRSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
5.99
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25BrO4
MW 481.39
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.01

Activity Summary

EC50 8 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.66 5.66 2187.8 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.47 5.47 3400.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.37 5.37 4265.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 2200.0 nM 5.66 In vitro activation of human peroxisome proliferator activated receptor alpha 12482434
Peroxisome proliferator-activated receptor alpha EC50 = 2187.76 nM 5.66 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 2200.0 nM 5.66 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor delta EC50 = 3400.0 nM 5.47 In vitro activation of human peroxisome proliferator activated receptor delta (P... 12482434
Peroxisome proliferator-activated receptor gamma EC50 = 4300.0 nM 5.37 In vitro activation of human peroxisome proliferator activated receptor gamma (P... 12482434
Peroxisome proliferator-activated receptor gamma EC50 = 4265.8 nM 5.37 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 4300.0 nM 5.37 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -

Literature References

PubMed DOI Target Context # Activities
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor alpha 2
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor gamma 2
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor delta 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor gamma 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor alpha 2
- 10.1007/s00044-012-0003-4 PPAR alpha/gamma 1

Data from ChEMBL 36 via Core Engine