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Compound Detail

CHEMBL333032

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CC1=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 CHEMBL333032
Phase Preclinical
Structure Type MOL
InChI Key BYHSFJNWVLBCIM-YTYRTVNFSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
5.60
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28O2
MW 300.44
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 1.52

Activity Summary

IC50 4 meas. best 8.1
Kd 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cellular retinoic acid-binding protein 1
CHEMBL3208
 Kd 9.0 9.0 1.0 1
Retinoic acid receptor alpha
CHEMBL2792
 IC50 8.1 8.1 8.0 1
Cellular retinoic acid-binding protein 2
CHEMBL4172
 Kd 7.85 7.85 14.0 1
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
Cellular retinoic acid-binding protein 1
CHEMBL4945
 IC50 6.33 6.275 470.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cellular retinoic acid-binding protein 1 Kd = 1.0 nM 9.0 Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding prote... 8809153
Retinoic acid receptor alpha IC50 = 8.0 nM 8.1 Inhibition of [3H]ATRA binding to mouse Retinoic acid receptor RAR alpha 8809153
Cellular retinoic acid-binding protein 2 Kd = 14.0 nM 7.85 Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding prote... 8809153
Unchecked IC50 = 100.0 nM 7.0 Tested for its concentration necessary to achieve a 50% reduction in absolute ce... 7799400
Cellular retinoic acid-binding protein 1 IC50 = 470.0 nM 6.33 Tested for its ability to inhibit the binding of (all-E-)-RA to cytoplasmic reti... 7799400
Cellular retinoic acid-binding protein 1 IC50 = 600.0 nM 6.22 Inhibition of [3H]ATRA binding to chick skin Cytoplasmic retinoic acid binding p... 8809153

Literature References

PubMed DOI Target Context # Activities
7799400 10.1021/jm00052a009 Mus musculus 13
8809153 10.1021/jm9603126 Cellular retinoic acid-binding protein 1 3
8809153 10.1021/jm9603126 Retinoic acid receptor RXR-alpha 3
8809153 10.1021/jm9603126 Retinoic acid receptor alpha 2
8809153 10.1021/jm9603126 Mus musculus 2
7799400 10.1021/jm00052a009 Cellular retinoic acid-binding protein 1 1
7799400 10.1021/jm00052a009 Ornithine decarboxylase 1
7799400 10.1021/jm00052a009 Unchecked 1
8809153 10.1021/jm9603126 Cellular retinoic acid-binding protein 2 1

Data from ChEMBL 36 via Core Engine