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Compound Detail

CHEMBL54859

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O=C1c2ccccc2C(=O)N1CCn1c(=O)c2ccccc2c(=O)n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54859
Phase Preclinical
Structure Type MOL
InChI Key QQIBMZAMFFACSP-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
2.51
ALogP
6
HBA
0
HBD
81.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19N3O4
MW 425.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.64

Activity Summary

Ki 8 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 5.85 5.85 1400.0 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 5.75 5.75 1800.0 2
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 5.32 5.32 4800.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 5.19 5.19 6400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1400.0 nM 5.85 Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1400.0 nM 5.85 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-3-beta-3... 15214791
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1800.0 nM 5.75 Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1800.0 nM 5.75 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-2-beta-3... 15214791
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 4800.0 nM 5.32 Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 4800.0 nM 5.32 Binding affinity towards human alpha-5-beta-3-gamma-2 GABA-A receptor using [3H]... 15214791
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 6400.0 nM 5.19 Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 6400.0 nM 5.19 Binding affinity towards human alpha-1-beta-3-gamma-2 GABA-A receptor using [3H]... 15214791

Literature References

PubMed DOI Target Context # Activities
15027873 10.1021/jm031020p GABA-A receptor; alpha-1/beta-3/gamma-2 1
15027873 10.1021/jm031020p GABA-A receptor; alpha-2/beta-3/gamma-2 1
15027873 10.1021/jm031020p GABA-A receptor; alpha-3/beta-3/gamma-2 1
15027873 10.1021/jm031020p GABA-A receptor; alpha-5/beta-3/gamma-2 1
15214791 10.1021/jm0407613 GABA-A receptor; alpha-5/beta-3/gamma-2 1
15214791 10.1021/jm0407613 GABA-A receptor; alpha-1/beta-3/gamma-2 1
15214791 10.1021/jm0407613 GABA-A receptor; alpha-2/beta-3/gamma-2 1
15214791 10.1021/jm0407613 GABA-A receptor; alpha-3/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine