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Compound Detail

CHEMBL3289575

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CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289575
Phase Preclinical
Structure Type MOL
InChI Key LZJQCUMSHCBUKK-UHFFFAOYSA-N
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

462.0
MW (Da)
5.13
ALogP
3
HBA
2
HBD
58.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32ClN3O
MW 462.04
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.52

Activity Summary

IC50 13 meas. best 5.29
Ki 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA transporter 3
CHEMBL5205
 IC50 5.29 5.16 5128.6 3
GABA transporter 2
CHEMBL4228
 IC50 5.19 5.19 6456.5 2
GABA transporter 4
CHEMBL3699
 IC50 5.04 5.03 9120.1 4
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.96 4.9075 10964.8 4
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 Ki 4.96 4.96 10964.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA transporter 3 IC50 = 5128.61 nM 5.29 Inhibition of mouse GTA 3 receptor 31901745
GABA transporter 2 IC50 = 6456.54 nM 5.19 Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]G... 24973660
GABA transporter 3 IC50 = 6456.54 nM 5.19 Inhibition of mouse GTA 2 receptor 31901745
GABA transporter 2 IC50 = 6456.54 nM 5.19 Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 4 IC50 = 9120.11 nM 5.04 Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]G... 24973660
GABA transporter 4 IC50 = 9120.11 nM 5.04 Inhibition of mouse GTA4 receptor 31901745
GABA transporter 4 IC50 = 9120.11 nM 5.04 Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 3 IC50 = 10000.0 nM 5.0 Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]G... 24973660
GABA transporter 4 IC50 = 10000.0 nM 5.0 Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... 34015586
Sodium- and chloride-dependent GABA transporter 1 IC50 = 10964.78 nM 4.96 Inhibition of [3H]NO711 binding to mouse GAT1 expressed in human HEK293 cell lin... 34015586
Sodium- and chloride-dependent GABA transporter 1 Ki = 10964.78 nM 4.96 Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS anal... 24973660
Sodium- and chloride-dependent GABA transporter 1 Ki = 10964.78 nM 4.96 Displacement of [3H]NO711 from mouse GAT1 expressed in HEK293 cells measured aft... 31901745
Sodium- and chloride-dependent GABA transporter 1 IC50 = 12882.5 nM 4.89 Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]G... 24973660
Sodium- and chloride-dependent GABA transporter 1 IC50 = 12882.5 nM 4.89 Inhibition of mouse GTA 1 receptor 31901745
Sodium- and chloride-dependent GABA transporter 1 IC50 = 12882.5 nM 4.89 Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit... 34015586

Literature References

PubMed DOI Target Context # Activities
24973660 10.1016/j.ejmech.2014.06.024 Sodium- and chloride-dependent GABA transporter 1 2
31901745 10.1016/j.ejmech.2019.111920 Sodium- and chloride-dependent GABA transporter 1 2
31901745 10.1016/j.ejmech.2019.111920 GABA transporter 3 2
34015586 10.1016/j.ejmech.2021.113512 Sodium- and chloride-dependent GABA transporter 1 2
34015586 10.1016/j.ejmech.2021.113512 GABA transporter 4 2
24973660 10.1016/j.ejmech.2014.06.024 GABA transporter 2 1
24973660 10.1016/j.ejmech.2014.06.024 GABA transporter 3 1
24973660 10.1016/j.ejmech.2014.06.024 GABA transporter 4 1
24973660 10.1016/j.ejmech.2014.06.024 No relevant target 1
31901745 10.1016/j.ejmech.2019.111920 GABA transporter 4 1
34015586 10.1016/j.ejmech.2021.113512 GABA transporter 2 1

Data from ChEMBL 36 via Core Engine