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Compound Detail

CHEMBL366270

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CCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366270
Phase Preclinical
Structure Type MOL
InChI Key CBFVBEMCWJYACH-FOWTUZBSSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.52
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25NO4
MW 319.40
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.54

Activity Summary

IC50 12 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent GABA transporter 1
CHEMBL4054
 IC50 5.76 5.617 1750.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent GABA transporter 1 IC50 = 1750.0 nM 5.76 H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chlori... 15509161
Sodium- and chloride-dependent GABA transporter 1 IC50 = 1930.0 nM 5.71 H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chlorid... 15509161
Sodium- and chloride-dependent GABA transporter 1 IC50 = 2200.0 nM 5.66 H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chlori... 15509161
Sodium- and chloride-dependent GABA transporter 1 IC50 = 2180.0 nM 5.66 H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chlori... 15509161
Sodium- and chloride-dependent GABA transporter 1 IC50 = 2430.0 nM 5.61 H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chlori... 15509161
Sodium- and chloride-dependent GABA transporter 1 IC50 = 2610.0 nM 5.58 H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chlori... 15509161
Sodium- and chloride-dependent GABA transporter 1 IC50 = 2680.0 nM 5.57 H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chlorid... 15509161
Sodium- and chloride-dependent GABA transporter 1 IC50 = 2680.0 nM 5.57 H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chlori... 15509161
Sodium- and chloride-dependent GABA transporter 1 IC50 = 2840.0 nM 5.55 H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chlori... 15509161
Sodium- and chloride-dependent GABA transporter 1 IC50 = 3170.0 nM 5.5 H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chlori... 15509161

Literature References

PubMed DOI Target Context # Activities
15509161 10.1021/jm040809c Sodium- and chloride-dependent GABA transporter 1 10
15509161 10.1021/jm040809c GABA transporter 1
15509161 10.1021/jm040809c Unchecked 1

Data from ChEMBL 36 via Core Engine