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Compound Detail

CHEMBL340555

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CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340555
Phase Preclinical
Structure Type MOL
InChI Key BWVWYJNVUWUHAQ-XDHFRCMDSA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
7.35
ALogP
3
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 C24H28F2O3S
MW 434.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.03

Activity Summary

Ki 6 meas. best 8.8
EC50 1 meas. best 5.76
IC50 1 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-beta
CHEMBL2805
 Ki 8.8 8.8 1.6 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 Ki 8.66 8.66 2.2 1
Retinoic acid receptor RXR-gamma
CHEMBL4277
 Ki 8.6 8.6 2.5 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 IC50 7.94 7.94 11.4 1
Unchecked
CHEMBL612545
 EC50 5.76 5.76 1716.1 1
Retinoic acid receptor alpha
CHEMBL2269
 Ki 5.59 5.59 2569.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL4797
 Ki 5.5 5.5 3149.0 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.39 5.39 4064.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-beta Ki = 1.6 nM 8.8 Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... 12954061
Retinoic acid receptor RXR-alpha Ki = 2.2 nM 8.66 Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... 12954061
Retinoic acid receptor RXR-gamma Ki = 2.5 nM 8.6 Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin... 12954061
Retinoic acid receptor RXR-alpha IC50 = 11.4 nM 7.94 In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ... 12954061
Unchecked EC50 = 1716.1 nM 5.76 In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... 12954061
Retinoic acid receptor alpha Ki = 2569.0 nM 5.59 Binding affinity for Retinoic acid receptor alpha was determined by competing wi... 12954061
Peroxisome proliferator-activated receptor gamma Ki = 3149.0 nM 5.5 Binding affinity for Peroxisome proliferator activated receptor gamma was determ... 12954061
Retinoic acid receptor beta Ki = 4064.0 nM 5.39 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