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Compound Detail

CHEMBL3403559

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

Basic Information

ChEMBL ID CHEMBL3403559
Phase Preclinical
Structure Type MOL
InChI Key WVEAQTILSGURKS-MJGOQNOKSA-N
1
Targets
17
Activities
1
Assay Types
0
PK Parameters
11
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 17 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA transporter 2
CHEMBL4228
 IC50 4.68 4.672 21000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA transporter 2 IC50 = 21000.0 nM 4.68 Inhibition of mouse GAT2 37837674
GABA transporter 2 IC50 = 21600.0 nM 4.67 Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3... 25882526
GABA transporter 2 IC50 = 21379.62 nM 4.67 Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3... 25882526
GABA transporter 2 IC50 = 21379.62 nM 4.67 Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 2 IC50 = 21379.62 nM 4.67 Inhibition of mouse GAT2 37837674

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
34015586 10.1016/j.ejmech.2021.113512 GABA transporter 4 2
37837674 10.1016/j.ejmech.2023.115832 GABA transporter 2 2
34015586 10.1016/j.ejmech.2021.113512 Sodium- and chloride-dependent GABA transporter 1 1
34015586 10.1016/j.ejmech.2021.113512 GABA transporter 2 1
37837674 10.1016/j.ejmech.2023.115832 Sodium- and chloride-dependent GABA transporter 1 1
37837674 10.1016/j.ejmech.2023.115832 Unchecked 1
37837674 10.1016/j.ejmech.2023.115832 GABA transporter 4 1

Data from ChEMBL 36 via Core Engine