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Compound Detail

CHEMBL133915

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C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1OCC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133915
Phase Preclinical
Structure Type MOL
InChI Key JMSNTCCDXKQCFG-QIBCAMHUSA-N
6
Targets
8
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 0.30

Activity Summary

Ki 5 meas. best 9.1
EC50 2 meas. best 8.89
IC50 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 9.1 9.1 0.8 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.89 8.195 1.3 2
Retinoic acid receptor RXR-alpha
CHEMBL2061
 IC50 8.66 8.66 2.2 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 8.41 8.41 3.9 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 8.25 8.25 5.6 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.67 5.67 2112.0 1
Retinoic acid receptor alpha
CHEMBL2055
 Ki 5.34 5.34 4555.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 0.8 nM 9.1 Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in... 14592510
Peroxisome proliferator-activated receptor gamma EC50 = 1.3 nM 8.89 In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor RXR-alpha IC50 = 2.2 nM 8.66 In vitro antagonist activity against RXR alpha in CV-1 cells 14592510
Retinoic acid receptor RXR-beta Ki = 3.9 nM 8.41 Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells 14592510
Retinoic acid receptor RXR-gamma Ki = 5.6 nM 8.25 Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in... 14592510
Peroxisome proliferator-activated receptor gamma EC50 = 32.0 nM 7.5 In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor beta Ki = 2112.0 nM 5.67 Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1... 14592510
Retinoic acid receptor alpha Ki = 4555.0 nM 5.34 Binding affinity against RAR alpha 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 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