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Compound Detail

CHEMBL424639

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C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(-c2ccccc2)c1OCC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424639
Phase Preclinical
Structure Type MOL
InChI Key BAIGWCRSVOZJCQ-SPIHLYAOSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
7.11
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.34
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 C26H28F2O3
MW 426.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.45

Activity Summary

Ki 5 meas. best 8.21
EC50 2 meas. best 7.79
IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 8.21 8.21 6.1 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 7.91 7.91 12.3 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.79 7.45 16.3 2
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 7.65 7.65 22.5 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 IC50 7.24 7.24 57.9 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 5.58 5.58 2612.0 1
Retinoic acid receptor alpha
CHEMBL2055
 Ki 5.33 5.33 4659.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 6.1 nM 8.21 Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in... 14592510
Retinoic acid receptor RXR-beta Ki = 12.3 nM 7.91 Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells 14592510
Peroxisome proliferator-activated receptor gamma EC50 = 16.3 nM 7.79 In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor RXR-gamma Ki = 22.5 nM 7.65 Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in... 14592510
Retinoic acid receptor RXR-alpha IC50 = 57.9 nM 7.24 In vitro antagonist activity against RXR alpha in CV-1 cells 14592510
Peroxisome proliferator-activated receptor gamma EC50 = 78.0 nM 7.11 In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653 14592510
Retinoic acid receptor beta Ki = 2612.0 nM 5.58 Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1... 14592510
Retinoic acid receptor alpha Ki = 4659.0 nM 5.33 Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-... 14592510

Literature References

PubMed DOI Target Context # Activities
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor RXR-alpha 5
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor alpha 2
14592510 10.1016/j.bmcl.2003.08.048 Peroxisome proliferator-activated receptor gamma 2
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor RXR-beta 1
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor RXR-gamma 1
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor beta 1
14592510 10.1016/j.bmcl.2003.08.048 Retinoic acid receptor gamma 1

Data from ChEMBL 36 via Core Engine