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Compound Detail

CHEMBL131561

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CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131561
Phase Preclinical
Structure Type MOL
InChI Key APFANXIWFMCXJQ-OZOLYBCPSA-N
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
7.44
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
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 0.15

Activity Summary

Ki 5 meas. best 8.54
EC50 1 meas. best 6.21
IC50 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-beta
CHEMBL2805
 Ki 8.54 8.54 2.9 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 Ki 8.47 8.47 3.4 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 IC50 8.17 8.17 6.8 1
Retinoic acid receptor RXR-gamma
CHEMBL4277
 Ki 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 EC50 6.21 6.21 623.9 1
Peroxisome proliferator-activated receptor gamma
CHEMBL4797
 Ki 5.5 5.5 3151.0 1
Retinoic acid receptor alpha
CHEMBL2269
 Ki 5.47 5.47 3410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-beta Ki = 2.9 nM 8.54 Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... 12954061
Retinoic acid receptor RXR-alpha Ki = 3.4 nM 8.47 Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... 12954061
Retinoic acid receptor RXR-alpha IC50 = 6.8 nM 8.17 In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ... 12954061
Retinoic acid receptor RXR-gamma Ki = 10.0 nM 8.0 Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin... 12954061
Unchecked EC50 = 623.9 nM 6.21 In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... 12954061
Peroxisome proliferator-activated receptor gamma Ki = 3151.0 nM 5.5 Binding affinity for Peroxisome proliferator activated receptor gamma was determ... 12954061
Retinoic acid receptor alpha Ki = 3410.0 nM 5.47 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