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Compound Detail

CHEMBL133176

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CCCOc1c(C2=C(/C=C/C(C)=C/C(=O)O)CCC2)cc(C(C)C)cc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133176
Phase Preclinical
Structure Type MOL
InChI Key AEXZEXFZLVOUCR-OTIKAVQOSA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

396.6
MW (Da)
7.25
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.35
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 C26H36O3
MW 396.57
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.73

Activity Summary

Ki 6 meas. best 8.72
EC50 1 meas. best 7.72
IC50 1 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL4431
 Ki 8.72 8.72 1.9 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 IC50 8.35 8.35 4.5 1
Retinoic acid receptor RXR-gamma
CHEMBL4277
 Ki 8.31 8.31 4.9 1
Retinoic acid receptor RXR-beta
CHEMBL2805
 Ki 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 EC50 7.72 7.72 19.2 1
Retinoic acid receptor alpha
CHEMBL2269
 Ki 5.85 5.85 1399.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL4797
 Ki 5.49 5.49 3224.0 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.25 5.25 5623.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 1.9 nM 8.72 Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... 12954061
Retinoic acid receptor RXR-alpha IC50 = 4.5 nM 8.35 In vitro transcriptional activation in CV-1 cells expressing RXR-alpha 12954061
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 = 6.0 nM 8.22 Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... 12954061
Unchecked EC50 = 19.2 nM 7.72 In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... 12954061
Retinoic acid receptor alpha Ki = 1399.0 nM 5.85 Binding affinity for Retinoic acid receptor alpha was determined by competing wi... 12954061
Peroxisome proliferator-activated receptor gamma Ki = 3224.0 nM 5.49 Binding affinity for peroxisome proliferator activated receptor gamma 12954061
Retinoic acid receptor beta Ki = 5623.0 nM 5.25 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