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Compound Detail

CHEMBL4787828

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Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787828
Phase Preclinical
Structure Type MOL
InChI Key WLGKWBVRCUZNJF-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

517.2
MW (Da)
6.29
ALogP
5
HBA
2
HBD
52.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33ClN2O2S2
MW 517.16
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.56

Activity Summary

IC50 7 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA transporter 3
CHEMBL5205
 IC50 4.98 4.85 10471.3 2
GABA transporter 4
CHEMBL3699
 IC50 4.88 4.7525 13182.6 4
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.24 4.24 57544.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA transporter 3 IC50 = 10471.29 nM 4.98 Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 13182.57 nM 4.88 Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 15848.93 nM 4.8 Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 16218.1 nM 4.79 Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 3 IC50 = 19054.61 nM 4.72 Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 28840.32 nM 4.54 Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of... 31901745
Sodium- and chloride-dependent GABA transporter 1 IC50 = 57543.99 nM 4.24 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