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Compound Detail

CHEMBL133272

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C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133272
Phase Preclinical
Structure Type MOL
InChI Key HGJUDXDUSGEVOX-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
2.28
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.82
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 C17H17N3O3
MW 311.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.05

Activity Summary

Ki 8 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.4 9.4 0.4 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.16 8.16 6.9 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.08 8.08 8.3 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.99 7.99 10.2 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 = 0.4 nM 9.4 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 = 0.4 nM 9.4 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 6.9 nM 8.16 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 6.9 nM 8.16 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 8.3 nM 8.08 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 8.3 nM 8.08 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 10.2 nM 7.99 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 = 10.2 nM 7.99 Binding affinity to 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-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 Unchecked 1

Data from ChEMBL 36 via Core Engine