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Compound Detail

CHEMBL3753440

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CCOC(=O)C1CCCN(CCC(=O)N2C(=O)CCC23CCCCC3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753440
Phase Preclinical
Structure Type MOL
InChI Key CXXJEQHEDYBGIW-UHFFFAOYSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
2.50
ALogP
5
HBA
0
HBD
66.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32N2O4
MW 364.49
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness -0.75

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
26706177 10.1016/j.bmcl.2015.11.100 Sodium- and chloride-dependent GABA transporter 1 1
26706177 10.1016/j.bmcl.2015.11.100 GABA transporter 2 1
26706177 10.1016/j.bmcl.2015.11.100 GABA transporter 3 1
26706177 10.1016/j.bmcl.2015.11.100 GABA transporter 4 1

Data from ChEMBL 36 via Core Engine