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Compound Detail

CHEMBL75548

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CCC(C)/C=C/CC(=C/C(=O)O)/C=C/C1=C(C)CCCC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75548
Phase Preclinical
Structure Type MOL
InChI Key YLWKTERFWUXEBW-JWYDBHJESA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

316.5
MW (Da)
6.07
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32O2
MW 316.49
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.14

Activity Summary

IC50 6 meas. best 8.1
Kd 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 8.52 8.52 3.0 1
Retinoic acid receptor beta
CHEMBL3266
 IC50 8.1 8.1 8.0 1
Retinoic acid receptor alpha
CHEMBL2792
 IC50 7.51 7.51 31.0 1
Retinoic acid receptor gamma
CHEMBL4177
 IC50 7.22 7.22 60.0 1
Retinoic acid receptor RXR-alpha
CHEMBL3084
 IC50 7.14 7.14 73.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 IC50 7.07 7.07 85.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 IC50 6.93 6.93 117.0 1
Cellular retinoic acid-binding protein 2
CHEMBL4172
 Kd 6.72 6.72 190.0 1
Cellular retinoic acid-binding protein 1
CHEMBL3208
 Kd 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Kd = 3.0 nM 8.52 Binding affinity for human Retinoid X receptor RXR alpha 7608895
Retinoic acid receptor beta IC50 = 8.0 nM 8.1 Inhibition of murine Retinoic acid receptor RAR beta 7608895
Retinoic acid receptor alpha IC50 = 31.0 nM 7.51 Inhibition of murine Retinoic acid receptor RAR alpha 7608895
Retinoic acid receptor gamma IC50 = 60.0 nM 7.22 Inhibition of binding to murine Retinoic acid receptor RAR gamma 7608895
Retinoic acid receptor RXR-alpha IC50 = 73.0 nM 7.14 Inhibition of binding to murine Retinoid X receptor RXR alpha 7608895
Retinoic acid receptor RXR-gamma IC50 = 85.0 nM 7.07 Inhibition of binding to murine Retinoid X receptor RXR gamma 7608895
Retinoic acid receptor RXR-beta IC50 = 117.0 nM 6.93 Inhibition of binding to murine Retinoid X receptor RXR beta 7608895
Cellular retinoic acid-binding protein 2 Kd = 190.0 nM 6.72 Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 2 7608895
Cellular retinoic acid-binding protein 1 Kd = 210.0 nM 6.68 Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 1 7608895

Literature References

PubMed DOI Target Context # Activities
7608895 10.1021/jm00013a006 Cellular retinoic acid-binding protein 1 2
7608895 10.1021/jm00013a006 Retinoic acid receptor RXR-alpha 2
7608895 10.1021/jm00013a006 Cellular retinoic acid-binding protein 2 1
7608895 10.1021/jm00013a006 Retinoic acid receptor alpha 1
7608895 10.1021/jm00013a006 Retinoic acid receptor beta 1
7608895 10.1021/jm00013a006 Retinoic acid receptor gamma 1
7608895 10.1021/jm00013a006 Retinoic acid receptor RXR-beta 1
7608895 10.1021/jm00013a006 Retinoic acid receptor RXR-gamma 1

Data from ChEMBL 36 via Core Engine