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Compound Detail

CHEMBL4781266

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CC(=O)NCCC(C(=O)NCc1ccccc1Cl)N(C)CCC=C(c1sccc1C)c1sccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781266
Phase Preclinical
Structure Type MOL
InChI Key BYIMWNNOGMXRCA-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

544.2
MW (Da)
6.04
ALogP
5
HBA
2
HBD
61.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34ClN3O2S2
MW 544.19
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA transporter 4
CHEMBL3699
 IC50 5.61 5.41 2454.7 4
GABA transporter 2
CHEMBL4228
 IC50 5.35 5.35 4466.8 1
GABA transporter 3
CHEMBL5205
 IC50 5.35 5.35 4466.8 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 5.06 5.06 8709.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA transporter 4 IC50 = 2454.71 nM 5.61 Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 2454.71 nM 5.61 Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 3 IC50 = 4466.84 nM 5.35 Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 2 IC50 = 4466.84 nM 5.35 Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 4 IC50 = 6165.95 nM 5.21 Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 6165.95 nM 5.21 Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit... 34015586
Sodium- and chloride-dependent GABA transporter 1 IC50 = 8709.64 nM 5.06 Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of... 31901745
Sodium- and chloride-dependent GABA transporter 1 IC50 = 8709.64 nM 5.06 Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit... 34015586

Literature References

PubMed DOI Target Context # Activities
31901745 10.1016/j.ejmech.2019.111920 GABA transporter 4 2
31901745 10.1016/j.ejmech.2019.111920 Sodium- and chloride-dependent GABA transporter 1 2
34015586 10.1016/j.ejmech.2021.113512 GABA transporter 4 2
31901745 10.1016/j.ejmech.2019.111920 GABA transporter 3 1
31901745 10.1016/j.ejmech.2019.111920 No relevant target 1
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

Data from ChEMBL 36 via Core Engine