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Compound Detail

CHEMBL355695

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CCO[C@@H](Cc1ccc(OCCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL355695
Phase Preclinical
Structure Type MOL
InChI Key MFNINLDQACVMCQ-DEOSSOPVSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

561.3
MW (Da)
6.43
ALogP
4
HBA
1
HBD
60.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23Br2NO4
MW 561.27
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.47

Activity Summary

EC50 9 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.36 7.36 43.6 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.66 6.66 218.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 44.0 nM 7.36 In vitro transactivation using receptor transactivation assay against hPPAR gamm... 11831892
Peroxisome proliferator-activated receptor gamma EC50 = 43.65 nM 7.36 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 43.65 nM 7.36 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 44.0 nM 7.36 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 220.0 nM 6.66 In vitro transactivation using receptor transactivation assay against hPPAR alph... 11831892
Peroxisome proliferator-activated receptor alpha EC50 = 218.78 nM 6.66 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -
Peroxisome proliferator-activated receptor alpha EC50 = 218.78 nM 6.66 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 220.0 nM 6.66 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -

Literature References

PubMed DOI Target Context # Activities
11831892 10.1021/jm010964g Peroxisome proliferator-activated receptor alpha 2
11831892 10.1021/jm010964g Peroxisome proliferator-activated receptor gamma 2
11831892 10.1021/jm010964g 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/s00044-011-9818-7 Peroxisome proliferator-activated receptor gamma 1
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor alpha 1
- 10.1007/s00044-012-0003-4 PPAR alpha/gamma 1

Data from ChEMBL 36 via Core Engine