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Compound Detail

CHEMBL424636

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C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424636
Phase Preclinical
Structure Type MOL
InChI Key ZISXJFRVMXBXDD-NBVRZTHBSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

390.6
MW (Da)
7.42
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34O2
MW 390.57
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.34

Activity Summary

IC50 4 meas. best 8.0
EC50 3 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-gamma
CHEMBL2004
 IC50 8.0 8.0 10.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 IC50 7.3 7.3 50.0 1
Retinoic acid receptor beta
CHEMBL2008
 IC50 6.82 6.82 150.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 6.57 6.57 270.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 6.52 6.52 300.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 IC50 6.5 6.5 320.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-gamma IC50 = 10.0 nM 8.0 Binding affinity against retinoic Acid X gamma receptor using [3H]- -9-cis-Retin... 8308867
Retinoic acid receptor RXR-beta IC50 = 50.0 nM 7.3 Binding affinity against retinoic Acid X beta receptor using [3H]- -9-cis-Retino... 8308867
Retinoic acid receptor beta IC50 = 150.0 nM 6.82 Binding affinity against retinoic Acid beta receptor using [3H]- -9-cis-Retinoic... 8308867
Retinoic acid receptor gamma EC50 = 270.0 nM 6.57 Binding affinity against retinoic Acid gamma receptors co-transfected into CV-1 ... 8308867
Retinoic acid receptor RXR-alpha EC50 = 300.0 nM 6.52 Binding affinity against retinoic Acid X alpha receptors co-transfected into CV-... 8308867
Retinoic acid receptor RXR-alpha IC50 = 320.0 nM 6.5 Binding affinity against retinoic Acid X alpha receptor using [3H]- -9-cis-Retin... 8308867
Retinoic acid receptor RXR-gamma EC50 = 2700.0 nM 5.57 Binding affinity against retinoic Acid X gamma receptors co-transfected into CV-... 8308867

Literature References

PubMed DOI Target Context # Activities
8308867 10.1021/jm00029a013 Retinoic acid receptor alpha 2
8308867 10.1021/jm00029a013 Retinoic acid receptor beta 2
8308867 10.1021/jm00029a013 Retinoic acid receptor gamma 2
8308867 10.1021/jm00029a013 Retinoic acid receptor RXR-alpha 2
8308867 10.1021/jm00029a013 Retinoic acid receptor RXR-beta 2
8308867 10.1021/jm00029a013 Retinoic acid receptor RXR-gamma 2

Data from ChEMBL 36 via Core Engine