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Compound Detail

CHEMBL129887

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CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129887
Phase Preclinical
Structure Type MOL
InChI Key SXJBYONOKQVXIJ-XHBXSBNISA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
6.96
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.36
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 C24H28F2O3S
MW 434.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.10

Activity Summary

Ki 6 meas. best 8.49
EC50 1 meas. best 6.25
IC50 1 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL4431
 Ki 8.49 8.49 3.2 1
Retinoic acid receptor RXR-beta
CHEMBL2805
 Ki 8.28 8.28 5.2 1
Retinoic acid receptor RXR-gamma
CHEMBL4277
 Ki 8.16 8.16 6.9 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 IC50 7.81 7.81 15.5 1
Unchecked
CHEMBL612545
 EC50 6.25 6.25 556.2 1
Peroxisome proliferator-activated receptor gamma
CHEMBL4797
 Ki 5.58 5.58 2607.0 1
Retinoic acid receptor alpha
CHEMBL2269
 Ki 5.25 5.25 5650.0 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 3.2 nM 8.49 Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... 12954061
Retinoic acid receptor RXR-beta Ki = 5.2 nM 8.28 Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... 12954061
Retinoic acid receptor RXR-gamma Ki = 6.9 nM 8.16 Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin... 12954061
Retinoic acid receptor RXR-alpha IC50 = 15.5 nM 7.81 In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ... 12954061
Unchecked EC50 = 556.2 nM 6.25 In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... 12954061
Peroxisome proliferator-activated receptor gamma Ki = 2607.0 nM 5.58 Binding affinity for Peroxisome proliferator activated receptor gamma was determ... 12954061
Retinoic acid receptor alpha Ki = 5650.0 nM 5.25 Binding affinity for Retinoic acid receptor alpha was determined by competing wi... 12954061
Retinoic acid receptor beta Ki = 8000.0 nM 5.1 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