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Compound Detail

CHEMBL4788344

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Cc1ccc(CNC(=O)C(CC(C)O)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788344
Phase Preclinical
Structure Type MOL
InChI Key DDPFFCOBMMTWNP-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

496.7
MW (Da)
5.94
ALogP
5
HBA
2
HBD
52.6
PSA (Ų)
0.35
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 C28H36N2O2S2
MW 496.74
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.47

Activity Summary

IC50 8 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA transporter 4
CHEMBL3699
 IC50 5.26 5.205 5495.4 4
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.91 4.755 12302.7 2
GABA transporter 3
CHEMBL5205
 IC50 4.77 4.705 16982.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA transporter 4 IC50 = 5495.41 nM 5.26 Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 5754.4 nM 5.24 Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 6760.83 nM 5.17 Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 7079.46 nM 5.15 Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of... 31901745
Sodium- and chloride-dependent GABA transporter 1 IC50 = 12302.69 nM 4.91 Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 3 IC50 = 16982.44 nM 4.77 Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 3 IC50 = 22908.68 nM 4.64 Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of... 31901745
Sodium- and chloride-dependent GABA transporter 1 IC50 = 25118.86 nM 4.6 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 1

Data from ChEMBL 36 via Core Engine