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Compound Detail

CHEMBL1882801

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O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1882801
Phase Preclinical
Structure Type MOL
InChI Key OIDACLQVAGIDMT-UHFFFAOYSA-N
2
Targets
56
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

363.3
MW (Da)
4.39
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.87
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 C19H20Cl2N2O
MW 363.29
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.77

Activity Summary

IC50 56 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent betaine transporter
CHEMBL3715
 IC50 5.79 5.0687 1621.8 52
GABA transporter 2
CHEMBL4228
 IC50 4.5 4.5 31622.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent betaine transporter IC50 = 1621.81 nM 5.79 Inhibition of human BGT1/human GAT3 chimera D expresses in tsA201 cells assessed... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 1659.59 nM 5.78 Inhibition of human BGT1 V336A mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 2000.0 nM 5.7 Inhibition of human BGT1 V336A mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 2000.0 nM 5.7 Inhibition of human BGT1/human GAT3 chimera D expresses in tsA201 cells assessed... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 2884.03 nM 5.54 Inhibition of human BGT1 Q299L mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 3000.0 nM 5.52 Inhibition of human BGT1 Q299L mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 4073.8 nM 5.39 Inhibition of human BGT1 F295Y mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 4897.79 nM 5.31 Inhibition of human BGT1 V337I mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 5000.0 nM 5.3 Inhibition of human BGT1 F367Y mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 5000.0 nM 5.3 Inhibition of human BGT1 A321M mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 5000.0 nM 5.3 Inhibition of human BGT1 F295Y mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 5128.61 nM 5.29 Inhibition of human BGT1 A321M mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 5495.41 nM 5.26 Inhibition of human BGT1 F324C mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 5495.41 nM 5.26 Inhibition of human BGT1 Y453S/Y454A double mutant expressed in tsA201 cells ass... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 5888.44 nM 5.23 Inhibition of human BGT1 I340V mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 6000.0 nM 5.22 Inhibition of human BGT1 F324C mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 6000.0 nM 5.22 Inhibition of human BGT1 Y453S/Y454A double mutant expressed in tsA201 cells ass... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 6000.0 nM 5.22 Inhibition of human BGT1 V337I mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 6025.6 nM 5.22 Inhibition of human BGT1 F367Y mutant expressed in tsA201 cells assessed as redu... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 6606.93 nM 5.18 Inhibition of human BGT1 I386M 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 53
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 1 2
- 10.1039/C4MD00420E A2780 2
28991462 10.1021/acs.jmedchem.7b00924 GABA transporter 2 2
38863440 10.1021/acs.jmedchem.4c00184 C-X-C chemokine receptor type 4 1
28991462 10.1021/acs.jmedchem.7b00924 D(4) dopamine receptor 1
28991462 10.1021/acs.jmedchem.7b00924 D(2) dopamine receptor 1
28991462 10.1021/acs.jmedchem.7b00924 D(1A) dopamine receptor 1
28991462 10.1021/acs.jmedchem.7b00924 5-hydroxytryptamine receptor 2B 1
28991462 10.1021/acs.jmedchem.7b00924 Histamine H1 receptor 1
28991462 10.1021/acs.jmedchem.7b00924 Alpha-2C adrenergic receptor 1
28991462 10.1021/acs.jmedchem.7b00924 5-hydroxytryptamine receptor 1D 1
28991462 10.1021/acs.jmedchem.7b00924 No relevant target 1
28991462 10.1021/acs.jmedchem.7b00924 GABA transporter 4 1
28991462 10.1021/acs.jmedchem.7b00924 GABA transporter 3 1
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 2 1

Data from ChEMBL 36 via Core Engine