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

CHEMBL130577

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/c1ccncc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130577
Phase Preclinical
Structure Type MOL
InChI Key IJKIEQVMZRPXJB-HKHMFKSASA-N
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
6.98
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.35
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 C25H28F3NO3
MW 447.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.12

Activity Summary

Ki 5 meas. best 7.32
EC50 1 meas. best 5.89
IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL4431
 Ki 7.32 7.32 48.0 1
Retinoic acid receptor RXR-beta
CHEMBL2805
 Ki 7.29 7.29 51.5 1
Retinoic acid receptor RXR-gamma
CHEMBL4277
 Ki 7.2 7.2 63.2 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 IC50 6.57 6.57 271.2 1
Retinoic acid receptor gamma
CHEMBL2630
 Ki 5.96 5.96 1109.0 1
Unchecked
CHEMBL612545
 EC50 5.89 5.89 1272.7 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.69 5.69 2056.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 48.0 nM 7.32 Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... 12954061
Retinoic acid receptor RXR-beta Ki = 51.5 nM 7.29 Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... 12954061
Retinoic acid receptor RXR-gamma Ki = 63.2 nM 7.2 Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin... 12954061
Retinoic acid receptor RXR-alpha IC50 = 271.2 nM 6.57 In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ... 12954061
Retinoic acid receptor gamma Ki = 1109.0 nM 5.96 Binding affinity for Retinoic acid receptor gamma was determined by competing wi... 12954061
Unchecked EC50 = 1272.7 nM 5.89 In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... 12954061
Retinoic acid receptor beta Ki = 2056.0 nM 5.69 Binding affinity for Retinoic acid receptor beta was determined by competing wit... 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