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Compound Detail

CHEMBL3775515

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C=CCCCC[C@H]1CCNC[C@@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775515
Phase Preclinical
Structure Type MOL
InChI Key VNJOUVPMXNMMRO-QWRGUYRKSA-N
0
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

211.3
MW (Da)
2.04
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H21NO2
MW 211.30
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 1.31

Activity Summary

IC50 3 meas.
Ki 1 meas.

Literature References

PubMed DOI Target Context # Activities
27039250 10.1016/j.bmc.2016.03.038 Sodium- and chloride-dependent GABA transporter 1 2
27039250 10.1016/j.bmc.2016.03.038 GABA transporter 4 2
27039250 10.1016/j.bmc.2016.03.038 GABA transporter 3 1

Data from ChEMBL 36 via Core Engine