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Compound Detail

CHEMBL133896

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CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133896
Phase Preclinical
Structure Type MOL
InChI Key IXJIVOFEKLAPRC-GNFXPBCZSA-N
4
Targets
7
Activities
3
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
6.85
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F5O3
MW 432.43
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.53

Activity Summary

EC50 3 meas. best 9.15
Ki 3 meas. best 8.2
IC50 1 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 9.15 8.075 0.7 2
Retinoic acid receptor RXR-alpha
CHEMBL2061
 IC50 8.28 8.28 5.3 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 8.2 8.2 6.3 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 8.11 8.11 7.7 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 8.07 8.07 8.5 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.04 7.04 92.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 14410.0 ng.hr.mL-1 Mus musculus
Cmax 10244.43 nM Mus musculus
Cmax 10240.0 nM Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 0.7 nM 9.15 In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor RXR-alpha IC50 = 5.3 nM 8.28 In vitro antagonist activity against RXR alpha in CV-1 cells 14592510
Retinoic acid receptor RXR-alpha Ki = 6.3 nM 8.2 Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in... 14592510
Retinoic acid receptor RXR-gamma Ki = 7.7 nM 8.11 Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in... 14592510
Retinoic acid receptor RXR-beta Ki = 8.5 nM 8.07 Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells 14592510
Retinoic acid receptor RXR-alpha EC50 = 92.0 nM 7.04 In vitro agonistic activity against RXR alpha in CV-1 cells 14592510
Peroxisome proliferator-activated receptor gamma EC50 = 99.0 nM 7.0 In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653 14592510

Literature References

PubMed DOI Target Context # Activities
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor RXR-alpha 5
14592510 10.1016/j.bmcl.2003.08.048 Mus musculus 4
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor alpha 2
14592510 10.1016/j.bmcl.2003.08.048 Peroxisome proliferator-activated receptor gamma 2
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor RXR-beta 1
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor RXR-gamma 1
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor beta 1
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor gamma 1

Data from ChEMBL 36 via Core Engine