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Compound Detail

CHEMBL4595698

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O=C(O)C1=CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4595698
Phase Preclinical
Structure Type MOL
InChI Key DJMFBUKBVLSLJJ-ZMOGYAJESA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

419.3
MW (Da)
4.73
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20Cl2N2O3
MW 419.31
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.54

Activity Summary

IC50 9 meas. best 8.29
Ki 1 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 8.29 8.2767 5.1 3
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 Ki 8.29 8.29 5.1 1
GABA transporter 4
CHEMBL3699
 IC50 4.35 4.21 44668.4 4
GABA transporter 2
CHEMBL4228
 IC50 4.31 4.31 48977.9 1
GABA transporter 3
CHEMBL5205
 IC50 4.31 4.31 48977.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent GABA transporter 1 IC50 = 5.129 nM 8.29 Inhibition of [3H]NO711 binding to mouse GAT1 expressed in human HEK293 cell lin... 34015586
Sodium- and chloride-dependent GABA transporter 1 Ki = 5.129 nM 8.29 Displacement of [3H]NO711 from mouse GAT1 expressed in HEK293 cells measured aft... 31901745
Sodium- and chloride-dependent GABA transporter 1 IC50 = 5.37 nM 8.27 Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of... 31901745
Sodium- and chloride-dependent GABA transporter 1 IC50 = 5.37 nM 8.27 Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 4 IC50 = 44668.36 nM 4.35 Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 44668.36 nM 4.35 Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 3 IC50 = 48977.88 nM 4.31 Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 2 IC50 = 48977.88 nM 4.31 Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 4 IC50 = 85113.8 nM 4.07 Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 85113.8 nM 4.07 Inhibition of mouse GAT4 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 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
34015586 10.1016/j.ejmech.2021.113512 GABA transporter 2 1
34015586 10.1016/j.ejmech.2021.113512 Mus musculus 1

Data from ChEMBL 36 via Core Engine