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Compound Detail

CHEMBL43718

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CCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43718
Phase Preclinical
Structure Type MOL
InChI Key VSVKLTLXHHNTOE-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

275.7
MW (Da)
2.67
ALogP
3
HBA
0
HBD
38.1
PSA (Ų)
0.80
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 C14H14ClN3O
MW 275.74
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.49

Activity Summary

Ki 11 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 6.74 6.74 182.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.39 6.39 408.0 2
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 6.11 6.11 778.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 5.95 5.95 1125.0 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 5.82 5.82 1527.0 2
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 5.44 5.44 3648.0 2

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 = 182.0 nM 6.74 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 = 182.0 nM 6.74 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 408.0 nM 6.39 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 408.0 nM 6.39 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel Ki = 778.0 nM 6.11 Binding affinity against Diazepam insensitive (DI) Gamma-aminobutyric acid A rec... 7752192
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1125.0 nM 5.95 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1130.0 nM 5.95 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1527.0 nM 5.82 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 = 1530.0 nM 5.82 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 3648.0 nM 5.44 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 3650.0 nM 5.44 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

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

Data from ChEMBL 36 via Core Engine