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Compound Detail

CHEMBL4060376

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O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)nc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060376
Phase Preclinical
Structure Type MOL
InChI Key FGUUNZVMTXKKDT-UHFFFAOYSA-N
2
Targets
18
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
3.78
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19Cl2N3O
MW 364.28
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.64

Activity Summary

IC50 18 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent betaine transporter
CHEMBL3715
 IC50 5.1 4.6533 7943.3 12
GABA transporter 2
CHEMBL4228
 IC50 4.43 4.43 37000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent betaine transporter IC50 = 7943.28 nM 5.1 Inhibition of human BGT1 Q299L mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 8000.0 nM 5.1 Inhibition of human BGT1 Q299L mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 12882.5 nM 4.89 Inhibition of human BGT1 Y453S/Y454A double mutant expressed in tsA201 cells ass... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 15000.0 nM 4.82 Inhibition of human BGT1 Y453S/Y454A double mutant expressed in tsA201 cells ass... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 22908.68 nM 4.64 Inhibition of human BGT1 Y453A mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 23000.0 nM 4.64 Inhibition of human BGT1 Y453A mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 24547.09 nM 4.61 Inhibition of human BGT1 Y453S mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 25000.0 nM 4.6 Inhibition of human BGT1 Y453S mutant expressed in tsA201 cells assessed as redu... 28991462
GABA transporter 2 IC50 = 37153.52 nM 4.43 Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]... 28991462
GABA transporter 2 IC50 = 37000.0 nM 4.43 Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 40738.03 nM 4.39 Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 44000.0 nM 4.36 Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 43651.58 nM 4.36 Inhibition of human BGT1 I386F mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 47000.0 nM 4.33 Inhibition of human BGT1 I386F mutant expressed in tsA201 cells assessed as redu... 28991462

Literature References

PubMed DOI Target Context # Activities
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent betaine transporter 33
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 3 4
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 2 2
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 1 2
28991462 10.1021/acs.jmedchem.7b00924 GABA transporter 2 2
28991462 10.1021/acs.jmedchem.7b00924 GABA transporter 3 1
28991462 10.1021/acs.jmedchem.7b00924 GABA transporter 4 1
28991462 10.1021/acs.jmedchem.7b00924 No relevant target 1
28991462 10.1021/acs.jmedchem.7b00924 5-hydroxytryptamine receptor 2B 1
28991462 10.1021/acs.jmedchem.7b00924 D(1A) dopamine receptor 1
28991462 10.1021/acs.jmedchem.7b00924 D(2) dopamine receptor 1
28991462 10.1021/acs.jmedchem.7b00924 D(4) dopamine receptor 1
28991462 10.1021/acs.jmedchem.7b00924 Unchecked 1

Data from ChEMBL 36 via Core Engine