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

CHEMBL337719

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
CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)F)CCC1)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337719
Phase Preclinical
Structure Type MOL
InChI Key RVXMOCIUWSHBTG-BSDMPFPKSA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
7.40
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31F3O3
MW 436.51
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.38

Activity Summary

Ki 6 meas. best 9.05
EC50 1 meas. best 6.1
IC50 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-beta
CHEMBL2805
 Ki 9.05 9.05 0.9 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 Ki 9.0 9.0 1.0 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 IC50 8.64 8.64 2.3 1
Retinoic acid receptor RXR-gamma
CHEMBL4277
 Ki 7.8 7.8 15.9 1
Unchecked
CHEMBL612545
 EC50 6.1 6.1 802.0 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.32 5.32 4742.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL4797
 Ki 5.18 5.18 6571.0 1
Retinoic acid receptor alpha
CHEMBL2269
 Ki 5.06 5.06 8788.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-beta Ki = 0.9 nM 9.05 Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... 12954061
Retinoic acid receptor RXR-alpha Ki = 1.0 nM 9.0 Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... 12954061
Retinoic acid receptor RXR-alpha IC50 = 2.3 nM 8.64 In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ... 12954061
Retinoic acid receptor RXR-gamma Ki = 15.9 nM 7.8 Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin... 12954061
Unchecked EC50 = 802.0 nM 6.1 In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... 12954061
Retinoic acid receptor beta Ki = 4742.0 nM 5.32 Binding affinity for Retinoic acid receptor beta was determined by competing wit... 12954061
Peroxisome proliferator-activated receptor gamma Ki = 6571.0 nM 5.18 Binding affinity for Peroxisome proliferator activated receptor gamma was determ... 12954061
Retinoic acid receptor alpha Ki = 8788.0 nM 5.06 Binding affinity for Retinoic acid receptor alpha was determined by competing wi... 12954061

Literature References

PubMed DOI Target Context # Activities
12954061 10.1021/jm020401k Retinoic acid receptor RXR-alpha 5
12954061 10.1021/jm020401k Unchecked 4
12954061 10.1021/jm020401k Retinoic acid receptor RXR-beta 1
12954061 10.1021/jm020401k Retinoic acid receptor RXR-gamma 1
12954061 10.1021/jm020401k Retinoic acid receptor alpha 1
12954061 10.1021/jm020401k Retinoic acid receptor beta 1
12954061 10.1021/jm020401k Retinoic acid receptor gamma 1
12954061 10.1021/jm020401k Peroxisome proliferator-activated receptor alpha 1
12954061 10.1021/jm020401k Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine