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Compound Detail

CHEMBL422088

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C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422088
Phase Preclinical
Structure Type MOL
InChI Key PHZXUKHBCDQECD-PVINZEOUSA-N
7
Targets
9
Activities
3
Assay Types
4
PK Parameters
8
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 0.31

Activity Summary

Ki 6 meas. best 8.64
EC50 2 meas. best 9.4
IC50 1 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 9.4 8.37 0.4 2
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 8.64 8.64 2.3 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 IC50 8.51 8.51 3.1 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 7.96 7.96 10.9 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 7.8 7.8 16.0 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.41 5.41 3927.0 1
Retinoic acid receptor alpha
CHEMBL2055
 Ki 5.17 5.17 6756.0 1
Retinoic acid receptor gamma
CHEMBL2003
 Ki 5.06 5.06 8764.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 15170.0 ng.hr.mL-1 Mus musculus
Cmax 9314.05 nM Mus musculus
Cmax 9310.0 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 = 0.4 nM 9.4 In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor RXR-alpha Ki = 2.3 nM 8.64 Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in... 14592510
Retinoic acid receptor RXR-alpha IC50 = 3.1 nM 8.51 In vitro antagonist activity against RXR alpha in CV-1 cells 14592510
Retinoic acid receptor RXR-gamma Ki = 10.9 nM 7.96 Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in... 14592510
Retinoic acid receptor RXR-beta Ki = 16.0 nM 7.8 Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells 14592510
Peroxisome proliferator-activated receptor gamma EC50 = 46.0 nM 7.34 In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor beta Ki = 3927.0 nM 5.41 Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1... 14592510
Retinoic acid receptor alpha Ki = 6756.0 nM 5.17 Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-... 14592510
Retinoic acid receptor gamma Ki = 8764.0 nM 5.06 Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-... 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