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Compound Detail

CHEMBL130231

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CCC(C)(C)c1cc(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130231
Phase Preclinical
Structure Type MOL
InChI Key DVQNTOYQYUJEBD-OCNXMBTNSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
7.99
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37F3O3
MW 466.58
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.02

Activity Summary

Ki 5 meas. best 8.28
EC50 2 meas. best 8.57
IC50 1 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.57 7.93 2.7 2
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 8.28 8.28 5.2 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 IC50 7.86 7.86 13.7 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 7.54 7.54 28.7 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 7.39 7.39 40.3 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.27 5.27 5325.0 1
Retinoic acid receptor alpha
CHEMBL2055
 Ki 5.18 5.18 6592.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 2.7 nM 8.57 In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor RXR-beta Ki = 5.2 nM 8.28 Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells 14592510
Retinoic acid receptor RXR-alpha IC50 = 13.7 nM 7.86 In vitro antagonist activity against RXR alpha in CV-1 cells 14592510
Retinoic acid receptor RXR-alpha Ki = 28.7 nM 7.54 Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in... 14592510
Retinoic acid receptor RXR-gamma Ki = 40.3 nM 7.39 Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in... 14592510
Peroxisome proliferator-activated receptor gamma EC50 = 51.0 nM 7.29 In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor beta Ki = 5325.0 nM 5.27 Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1... 14592510
Retinoic acid receptor alpha Ki = 6592.0 nM 5.18 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