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Compound Detail

CHEMBL335751

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CC(/C=C/c1ccoc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL335751
Phase Preclinical
Structure Type MOL
InChI Key DYOYTHHXUKCMEU-OZOLYBCPSA-N
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
6.98
ALogP
3
HBA
1
HBD
59.7
PSA (Ų)
0.26
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 C25H31FO4
MW 414.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.60

Activity Summary

Ki 5 meas. best 8.21
EC50 1 meas. best 6.76
IC50 1 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL4431
 Ki 8.21 8.21 6.2 1
Retinoic acid receptor RXR-gamma
CHEMBL4277
 Ki 8.18 8.18 6.6 1
Retinoic acid receptor RXR-beta
CHEMBL2805
 Ki 8.14 8.14 7.2 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 IC50 7.94 7.94 11.6 1
Unchecked
CHEMBL612545
 EC50 6.76 6.76 173.6 1
Retinoic acid receptor alpha
CHEMBL2269
 Ki 5.43 5.43 3671.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL4797
 Ki 5.37 5.37 4285.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 6.2 nM 8.21 Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... 12954061
Retinoic acid receptor RXR-gamma Ki = 6.6 nM 8.18 Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin... 12954061
Retinoic acid receptor RXR-beta Ki = 7.2 nM 8.14 Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... 12954061
Retinoic acid receptor RXR-alpha IC50 = 11.6 nM 7.94 In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ... 12954061
Unchecked EC50 = 173.6 nM 6.76 In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... 12954061
Retinoic acid receptor alpha Ki = 3671.0 nM 5.43 Binding affinity for Retinoic acid receptor alpha was determined by competing wi... 12954061
Peroxisome proliferator-activated receptor gamma Ki = 4285.0 nM 5.37 Binding affinity for Peroxisome proliferator activated receptor gamma was determ... 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