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Compound Detail

CHEMBL87307

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

Basic Information

ChEMBL ID CHEMBL87307
Phase Preclinical
Structure Type MOL
InChI Key OELGWRAGKMPJIK-VWLOTQADSA-N
3
Targets
16
Activities
1
Assay Types
4
PK Parameters
15
Publications
0
Known Names

Molecular Properties

560.3
MW (Da)
6.75
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24Br2O4
MW 560.28
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.04

Activity Summary

EC50 16 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.52 6.5017 300.0 6
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.4 6.3567 400.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.23 6.08 590.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 21.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 988.79 nM Rattus norvegicus
F 78.0 % Rattus norvegicus
T1/2 1.417 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 300.0 nM 6.52 In vitro activation of human peroxisome proliferator activated receptor alpha 12482434
Peroxisome proliferator-activated receptor alpha EC50 = 302.0 nM 6.52 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -
Peroxisome proliferator-activated receptor alpha EC50 = 302.0 nM 6.52 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 300.0 nM 6.52 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 300.0 nM 6.52 Agonist activity at GAL4 yeast DNA binding domain fused human PPARalpha LBD expr... 28539218
Peroxisome proliferator-activated receptor alpha EC50 = 390.0 nM 6.41 Activity at human liver PPAR alpha expressed in HEK293 cells by PPAR-GAL4 transa... 17343371
Peroxisome proliferator-activated receptor delta EC50 = 400.0 nM 6.4 In vitro activation of human peroxisome proliferator activated receptor delta (P... 12482434
Peroxisome proliferator-activated receptor delta EC50 = 400.0 nM 6.4 Agonist activity at GAL4 yeast DNA binding domain fused human PPARdelta LBD (128... 28539218
Peroxisome proliferator-activated receptor delta EC50 = 540.0 nM 6.27 Activity at human placenta PPAR delta expressed in HEK293 cells by PPAR-GAL4 tra... 17343371
Peroxisome proliferator-activated receptor gamma EC50 = 590.0 nM 6.23 Activity at human adipose tissue PPAR gamma expressed in HEK293 cells by PPAR-GA... 17343371
Peroxisome proliferator-activated receptor gamma EC50 = 900.0 nM 6.05 In vitro activation of human peroxisome proliferator activated receptor gamma (P... 12482434
Peroxisome proliferator-activated receptor gamma EC50 = 891.25 nM 6.05 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 891.25 nM 6.05 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 900.0 nM 6.05 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 900.0 nM 6.05 Agonist activity at GAL4 yeast DNA binding domain fused human PPARgamma LBD expr... 28539218

Literature References

PubMed DOI Target Context # Activities
17343371 10.1021/jm061202u Rattus norvegicus 5
17343371 10.1021/jm061202u Peroxisome proliferator-activated receptor delta 3
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
17343371 10.1021/jm061202u Peroxisome proliferator-activated receptor alpha 2
17343371 10.1021/jm061202u Peroxisome proliferator-activated receptor gamma 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
28539218 10.1016/j.bmcl.2017.05.037 Peroxisome proliferator-activated receptor alpha 1
28539218 10.1016/j.bmcl.2017.05.037 Peroxisome proliferator-activated receptor gamma 1
28539218 10.1016/j.bmcl.2017.05.037 Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine