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Compound Detail

CHEMBL6440

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CN1Cc2c(C(=O)OCC3CC3)ncn2-c2ccc(Cl)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6440
Phase Preclinical
Structure Type MOL
InChI Key DRCWBQAOFNLXIV-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

345.8
MW (Da)
2.68
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClN3O3
MW 345.79
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.40

Activity Summary

Ki 14 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.01 7.705 9.7 4
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.01 8.01 9.8 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.79 7.79 16.4 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.37 7.37 42.5 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.32 7.32 48.2 2
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 6.78 6.78 168.0 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 = 9.8 nM 8.01 Binding affinity for Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 9767648
GABA-A receptor; anion channel Ki = 9.7 nM 8.01 Binding affinity for Diazepam-Sensitive fraction of GABA-A benzodiazepine recept... 8386769
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 9.8 nM 8.01 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel Ki = 9.7 nM 8.01 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 16.4 nM 7.79 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 16.4 nM 7.79 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel Ki = 39.8 nM 7.4 Binding affinity for Diazepam-Insensitive fraction of GABA-A benzodiazepine rece... 8386769
GABA-A receptor; anion channel Ki = 39.8 nM 7.4 Binding affinity for Diazepam insensitive (DI) isoform of the benzodiazepine (Bz... 8390574
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 42.5 nM 7.37 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 42.5 nM 7.37 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 48.2 nM 7.32 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 = 48.2 nM 7.32 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 168.0 nM 6.78 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 168.0 nM 6.78 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
8386769 10.1021/jm00060a007 GABA-A receptor; anion channel 4
8390574 10.1021/jm00065a004 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