Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL131826

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCOc1c(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131826
Phase Preclinical
Structure Type MOL
InChI Key ITYAECDCSRCTFW-VPQGWKRMSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

402.6
MW (Da)
7.40
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35FO3
MW 402.55
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.41

Activity Summary

Ki 5 meas. best 8.36
EC50 2 meas. best 8.39
IC50 1 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.39 7.86 4.1 2
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 8.36 8.36 4.4 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 IC50 8.33 8.33 4.7 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 7.61 7.61 24.4 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 7.56 7.56 27.8 1
Retinoic acid receptor alpha
CHEMBL2055
 Ki 5.43 5.43 3730.0 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.33 5.33 4623.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 4.1 nM 8.39 In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor RXR-alpha Ki = 4.4 nM 8.36 Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in... 14592510
Retinoic acid receptor RXR-alpha IC50 = 4.7 nM 8.33 In vitro antagonist activity against RXR alpha in CV-1 cells 14592510
Retinoic acid receptor RXR-beta Ki = 24.4 nM 7.61 Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells 14592510
Retinoic acid receptor RXR-gamma Ki = 27.8 nM 7.56 Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in... 14592510
Peroxisome proliferator-activated receptor gamma EC50 = 47.0 nM 7.33 In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor alpha Ki = 3730.0 nM 5.43 Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-... 14592510
Retinoic acid receptor beta Ki = 4623.0 nM 5.33 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