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Compound Detail

CHEMBL340546

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CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCCC3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340546
Phase Preclinical
Structure Type MOL
InChI Key OYXXATFJACEJGE-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
3.40
ALogP
6
HBA
0
HBD
67.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O3
MW 396.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.46

Activity Summary

Ki 8 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.37 8.37 4.2 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.19 8.19 6.4 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 6.83 6.83 148.0 2
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 6.61 6.61 247.0 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 = 4.23 nM 8.37 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 = 4.23 nM 8.37 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 6.44 nM 8.19 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 6.44 nM 8.19 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 148.0 nM 6.83 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 148.0 nM 6.83 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 247.0 nM 6.61 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 247.0 nM 6.61 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
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-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