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Compound Detail

CHEMBL130232

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C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccc(F)c2)cc(C(C)C)c1OCC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130232
Phase Preclinical
Structure Type MOL
InChI Key PSKQZFWERLNHPW-WBDHESBHSA-N
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
7.25
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27F3O3
MW 444.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.24

Activity Summary

Ki 4 meas. best 9.0
EC50 2 meas. best 9.1
IC50 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 9.1 8.27 0.8 2
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 9.0 9.0 1.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 8.54 8.54 2.9 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 IC50 8.41 8.41 3.9 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 8.13 8.13 7.4 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.44 5.44 3597.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 0.8 nM 9.1 In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor RXR-alpha Ki = 1.0 nM 9.0 Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in... 14592510
Retinoic acid receptor RXR-gamma Ki = 2.9 nM 8.54 Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in... 14592510
Retinoic acid receptor RXR-alpha IC50 = 3.9 nM 8.41 In vitro antagonist activity against RXR alpha in CV-1 cells 14592510
Retinoic acid receptor RXR-beta Ki = 7.4 nM 8.13 Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells 14592510
Peroxisome proliferator-activated receptor gamma EC50 = 36.0 nM 7.44 In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor beta Ki = 3597.0 nM 5.44 Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1... 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 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