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Compound Detail

CHEMBL222560

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O=C(O)Cc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222560
Phase Preclinical
Structure Type MOL
InChI Key XTKJJTSBXITZND-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

502.2
MW (Da)
6.35
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18Br2O3
MW 502.20
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.21

Activity Summary

EC50 2 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L6
CHEMBL614793
 EC50 6.65 6.65 224.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.08 6.08 830.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Rattus norvegicus
Cmax 834.33 nM Rattus norvegicus
F - % Rattus norvegicus
T1/2 2.55 hr Rattus norvegicus
Vss - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L6 EC50 = 224.0 nM 6.65 Effect on fatty acid oxidation in rat L6 cells 17343371
Peroxisome proliferator-activated receptor delta EC50 = 830.0 nM 6.08 Activity at human placenta PPAR delta expressed in HEK293 cells by PPAR-GAL4 tra... 17343371

Literature References

PubMed DOI Target Context # Activities
17343371 10.1021/jm061202u Rattus norvegicus 5
17343371 10.1021/jm061202u Peroxisome proliferator-activated receptor delta 3
17343371 10.1021/jm061202u Peroxisome proliferator-activated receptor gamma 2
17343371 10.1021/jm061202u Peroxisome proliferator-activated receptor alpha 2
17343371 10.1021/jm061202u L6 2

Data from ChEMBL 36 via Core Engine