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Compound Detail

CHEMBL46398

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CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46398
Phase Preclinical
Structure Type MOL
InChI Key OZUIXDDSOLQKNK-WXVUQSRRSA-N
6
Targets
16
Activities
3
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

314.5
MW (Da)
5.99
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30O2
MW 314.47
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.51

Activity Summary

IC50 9 meas. best 8.22
Kd 4 meas. best 9.52
EC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cellular retinoic acid-binding protein 1
CHEMBL3208
 Kd 9.52 9.52 0.3 2
Cellular retinoic acid-binding protein 2
CHEMBL4172
 Kd 8.85 8.85 1.4 2
Retinoic acid receptor gamma
CHEMBL4177
 EC50 8.7 8.7 2.0 1
Retinoic acid receptor beta
CHEMBL3266
 IC50 8.22 8.22 6.0 2
Retinoic acid receptor gamma
CHEMBL4177
 IC50 8.0 8.0 10.0 2
Retinoic acid receptor alpha
CHEMBL2792
 IC50 7.96 7.9233 11.0 3
Retinoic acid receptor beta
CHEMBL3266
 EC50 7.7 7.7 20.0 1
Retinoic acid receptor alpha
CHEMBL2792
 EC50 7.48 7.48 33.0 1
Cellular retinoic acid-binding protein 1
CHEMBL4945
 IC50 6.16 6.16 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cellular retinoic acid-binding protein 1 Kd = 0.3 nM 9.52 Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding prote... 8809153
Cellular retinoic acid-binding protein 1 Kd = 0.3 nM 9.52 Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 1 7608895
Cellular retinoic acid-binding protein 2 Kd = 1.4 nM 8.85 Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding prote... 8809153
Cellular retinoic acid-binding protein 2 Kd = 1.4 nM 8.85 Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 2 7608895
Retinoic acid receptor gamma EC50 = 2.0 nM 8.7 Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR gamm... 9572893
Retinoic acid receptor beta IC50 = 6.0 nM 8.22 Inhibition of binding to retinoid A receptor RAR beta 9572893
Retinoic acid receptor beta IC50 = 6.0 nM 8.22 Inhibition of murine Retinoic acid receptor RAR beta 7608895
Retinoic acid receptor gamma IC50 = 10.0 nM 8.0 Inhibition of binding to retinoid A receptor RAR gamma 9572893
Retinoic acid receptor gamma IC50 = 10.0 nM 8.0 Inhibition of binding to murine Retinoic acid receptor RAR gamma 7608895
Retinoic acid receptor alpha IC50 = 11.0 nM 7.96 Inhibition of [3H]ATRA binding to mouse Retinoic acid receptor RAR alpha 8809153
Retinoic acid receptor alpha IC50 = 11.0 nM 7.96 Inhibition of murine Retinoic acid receptor RAR alpha 7608895
Retinoic acid receptor alpha IC50 = 14.0 nM 7.85 Inhibition of binding to retinoid A receptor RAR alpha 9572893
Retinoic acid receptor beta EC50 = 20.0 nM 7.7 Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR beta 9572893
Retinoic acid receptor alpha EC50 = 33.0 nM 7.48 Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR alph... 9572893
Cellular retinoic acid-binding protein 1 IC50 = 700.0 nM 6.16 Inhibition of [3H]ATRA binding to chick skin Cytoplasmic retinoic acid binding p... 8809153
Cellular retinoic acid-binding protein 1 IC50 = 700.0 nM 6.16 Inhibition of binding to chick skin Cytoplasmic retinoic acid binding protein 7608895

Literature References

PubMed DOI Target Context # Activities
9572893 10.1021/jm970635h NON-PROTEIN TARGET 6
8809153 10.1021/jm9603126 Retinoic acid receptor RXR-alpha 3
8809153 10.1021/jm9603126 Cellular retinoic acid-binding protein 1 3
8809153 10.1021/jm9603126 Retinoic acid receptor alpha 2
8809153 10.1021/jm9603126 Mus musculus 2
9572893 10.1021/jm970635h Retinoic acid receptor alpha 2
9572893 10.1021/jm970635h Retinoic acid receptor beta 2
9572893 10.1021/jm970635h Retinoic acid receptor gamma 2
9572893 10.1021/jm970635h Retinoic acid receptor RXR-alpha 2
9572893 10.1021/jm970635h Unchecked 2
7608895 10.1021/jm00013a006 Cellular retinoic acid-binding protein 1 2
7608895 10.1021/jm00013a006 Retinoic acid receptor RXR-alpha 2
9572893 10.1021/jm970635h HL-60 1
7608895 10.1021/jm00013a006 Retinoic acid receptor gamma 1
7608895 10.1021/jm00013a006 Retinoic acid receptor beta 1
7608895 10.1021/jm00013a006 Retinoic acid receptor alpha 1
7608895 10.1021/jm00013a006 Cellular retinoic acid-binding protein 2 1
9572893 10.1021/jm970635h NB-4 1
8809153 10.1021/jm9603126 Cellular retinoic acid-binding protein 2 1

Data from ChEMBL 36 via Core Engine