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Compound Detail

CHEMBL4793917

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Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccccc1)c1sccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793917
Phase Preclinical
Structure Type MOL
InChI Key MEUUMBPFQFBEEL-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

482.7
MW (Da)
5.64
ALogP
5
HBA
2
HBD
52.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N2O2S2
MW 482.72
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.42

Activity Summary

IC50 8 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA transporter 4
CHEMBL3699
 IC50 5.41 5.11 3890.4 4
GABA transporter 3
CHEMBL5205
 IC50 5.05 4.935 8912.5 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.88 4.755 13182.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA transporter 4 IC50 = 3890.45 nM 5.41 Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 5888.44 nM 5.23 Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 8511.38 nM 5.07 Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 3 IC50 = 8912.51 nM 5.05 Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of... 31901745
Sodium- and chloride-dependent GABA transporter 1 IC50 = 13182.57 nM 4.88 Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 3 IC50 = 15135.61 nM 4.82 Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 18620.87 nM 4.73 Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of... 31901745
Sodium- and chloride-dependent GABA transporter 1 IC50 = 23442.29 nM 4.63 Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of... 31901745

Literature References

PubMed DOI Target Context # Activities
31901745 10.1016/j.ejmech.2019.111920 GABA transporter 4 4
31901745 10.1016/j.ejmech.2019.111920 Sodium- and chloride-dependent GABA transporter 1 4
31901745 10.1016/j.ejmech.2019.111920 GABA transporter 3 2
31901745 10.1016/j.ejmech.2019.111920 No relevant target 2

Data from ChEMBL 36 via Core Engine