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Compound Detail

CHEMBL43725

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CC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43725
Phase Preclinical
Structure Type MOL
InChI Key FABYOVQWDMCGIB-UHFFFAOYSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

289.7
MW (Da)
2.31
ALogP
4
HBA
0
HBD
55.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12ClN3O2
MW 289.72
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.37

Activity Summary

Ki 15 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 5.58 5.23 2610.0 3
GABA A receptor alpha-4/beta-3/gamma-2
CHEMBL2111366
 Ki 5.58 5.58 2610.0 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 4.76 4.76 17500.0 3
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 4.66 4.66 22100.0 3
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 4.53 4.53 29500.0 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 4.47 4.47 33800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 2612.0 nM 5.58 Binding affinity for Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 9767648
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 2610.0 nM 5.58 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 2610.0 nM 5.58 Binding affinity to human recombinant GABA alpha-4-beta-3-gamma-2 receptor 20646926
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 17535.0 nM 4.76 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 17500.0 nM 4.76 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 17500.0 nM 4.76 Binding affinity to human recombinant GABA alpha-1-beta-3-gamma-2 receptor 20646926
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 22125.0 nM 4.66 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 22100.0 nM 4.66 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 22100.0 nM 4.66 Binding affinity to human recombinant GABA alpha-3-beta-3-gamma-2 receptor 20646926
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 29500.0 nM 4.53 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 29500.0 nM 4.53 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 29500.0 nM 4.53 Binding affinity to human recombinant GABA alpha-5-beta-3-gamma-2 receptor 20646926
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 33834.0 nM 4.47 Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtyp... 9767648
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 33800.0 nM 4.47 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 33800.0 nM 4.47 Binding affinity to human recombinant GABA alpha-2-beta-3-gamma-2 receptor 20646926

Literature References

PubMed DOI Target Context # Activities
7752192 10.1021/jm00010a013 GABA-A receptor; anion channel 2
9767648 10.1021/jm980317y GABA-A receptor; alpha-1/beta-3/gamma-2 2
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
20646926 10.1016/j.bmc.2010.05.056 GABA-A receptor; alpha-5/beta-3/gamma-2 1
20646926 10.1016/j.bmc.2010.05.056 GABA A receptor alpha-4/beta-3/gamma-2 1
20646926 10.1016/j.bmc.2010.05.056 GABA-A receptor; alpha-3/beta-3/gamma-2 1
20646926 10.1016/j.bmc.2010.05.056 GABA-A receptor; alpha-2/beta-3/gamma-2 1
20646926 10.1016/j.bmc.2010.05.056 GABA-A receptor; alpha-1/beta-3/gamma-2 1
10633039 10.1021/jm990341r Unchecked 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-6/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-5/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-3/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-2/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine