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Compound Detail

CHEMBL3403561

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CN(CCON=C(c1ccccc1)c1ccccc1)[C@@H]1CCCC[C@@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403561
Phase Preclinical
Structure Type MOL
InChI Key AKGGWOQZVBITBQ-LEWJYISDSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
4.03
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.43
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 C23H28N2O3
MW 380.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.22

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 2 2
25882526 10.1016/j.bmc.2015.03.060 Sodium- and chloride-dependent GABA transporter 1 1
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 3 1
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 4 1

Data from ChEMBL 36 via Core Engine