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Compound Detail

CHEMBL3403554

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Cc1ccsc1C(=CCCN(C)[C@@H]1CCCC[C@H]1C(=O)O)c1sccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403554
Phase Preclinical
Structure Type MOL
InChI Key WVEAQTILSGURKS-IEBWSBKVSA-N
0
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

403.6
MW (Da)
5.82
ALogP
4
HBA
1
HBD
40.5
PSA (Ų)
0.63
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29NO2S2
MW 403.61
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.32

Activity Summary

IC50 8 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 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