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Compound Detail

CHEMBL3403596

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Cc1ccsc1C(=CCCN(C)CCC(=O)O)c1sccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403596
Phase Preclinical
Structure Type MOL
InChI Key UAWRCMSZHQJVPM-UHFFFAOYSA-N
0
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
4.65
ALogP
4
HBA
1
HBD
40.5
PSA (Ų)
0.75
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 C18H23NO2S2
MW 349.52
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.49

Activity Summary

IC50 8 meas.

Literature References

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

Data from ChEMBL 36 via Core Engine