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Compound Detail

CHEMBL339298

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

Basic Information

ChEMBL ID CHEMBL339298
Phase Preclinical
Structure Type MOL
InChI Key CRBSWWGXRMKHJV-PICNROBXSA-N
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
7.06
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.26
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 C25H31FO3S
MW 430.59
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.02

Activity Summary

Ki 5 meas. best 8.31
EC50 1 meas. best 6.69
IC50 1 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-gamma
CHEMBL4277
 Ki 8.31 8.31 4.9 1
Retinoic acid receptor RXR-beta
CHEMBL2805
 Ki 8.16 8.16 6.9 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 Ki 8.0 8.0 9.9 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 IC50 7.99 7.99 10.3 1
Unchecked
CHEMBL612545
 EC50 6.69 6.69 202.6 1
Peroxisome proliferator-activated receptor gamma
CHEMBL4797
 Ki 5.76 5.76 1750.0 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.09 5.09 8064.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-gamma Ki = 4.9 nM 8.31 Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin... 12954061
Retinoic acid receptor RXR-beta Ki = 6.9 nM 8.16 Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... 12954061
Retinoic acid receptor RXR-alpha Ki = 9.9 nM 8.0 Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... 12954061
Retinoic acid receptor RXR-alpha IC50 = 10.3 nM 7.99 In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ... 12954061
Unchecked EC50 = 202.6 nM 6.69 In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... 12954061
Peroxisome proliferator-activated receptor gamma Ki = 1750.0 nM 5.76 Binding affinity for Peroxisome proliferator activated receptor gamma was determ... 12954061
Retinoic acid receptor beta Ki = 8064.0 nM 5.09 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