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Compound Detail

CHEMBL3403608

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C=CCN1CCN(CCC=C(c2sccc2C)c2sccc2C)CC(C(=O)O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403608
Phase Preclinical
Structure Type MOL
InChI Key HIECEJKQWGRRGX-UHFFFAOYSA-N
0
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
4.75
ALogP
5
HBA
1
HBD
43.8
PSA (Ų)
0.61
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 C23H30N2O2S2
MW 430.64
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.59

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