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Compound Detail

CHEMBL3403609

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Cc1ccsc1C(=CCCN1CCN(Cc2ccccc2)CC(C(=O)O)C1)c1sccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403609
Phase Preclinical
Structure Type MOL
InChI Key SUHSHVILULSONL-UHFFFAOYSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

480.7
MW (Da)
5.77
ALogP
5
HBA
1
HBD
43.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N2O2S2
MW 480.70
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.71

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