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Compound Detail

CHEMBL2326025

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Cc1ccsc1C(=CCCN(C)C1CCCC=C1C(=O)O)c1sccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2326025
Phase Preclinical
Structure Type MOL
InChI Key MTVVZKYZYJUBSB-UHFFFAOYSA-N
1
Targets
23
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
5.74
ALogP
4
HBA
1
HBD
40.5
PSA (Ų)
0.64
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 C22H27NO2S2
MW 401.60
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.12

Activity Summary

IC50 23 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA transporter 2
CHEMBL4228
 IC50 4.35 4.184 45000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA transporter 2 IC50 = 45000.0 nM 4.35 Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK293 cells after 3 mi... 23398473
GABA transporter 2 IC50 = 67000.0 nM 4.17 Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3... 25882526
GABA transporter 2 IC50 = 67608.3 nM 4.17 Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3... 25882526
GABA transporter 2 IC50 = 76700.0 nM 4.12 Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3... 25882526
GABA transporter 2 IC50 = 77624.71 nM 4.11 Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3... 25882526

Literature References

PubMed DOI Target Context # Activities
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 4 5
23398473 10.1021/jm301872x GABA transporter 2 4
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 2 4
25882526 10.1016/j.bmc.2015.03.060 Sodium- and chloride-dependent GABA transporter 1 4
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 3 4
23398473 10.1021/jm301872x GABA transporter 4 2
23398473 10.1021/jm301872x Sodium- and chloride-dependent GABA transporter 1 2
23398473 10.1021/jm301872x Mus musculus 1
23398473 10.1021/jm301872x Unchecked 1
23398473 10.1021/jm301872x GABA transporter 3 1

Data from ChEMBL 36 via Core Engine