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Compound Detail

CHEMBL50581

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c1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50581
Phase Preclinical
Structure Type MOL
InChI Key IFBAGWIMPPBASO-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.52
ALogP
5
HBA
0
HBD
52.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N4O
MW 352.40
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.24

Activity Summary

Ki 8 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.8 7.8 16.0 1
Unchecked
CHEMBL612545
 Ki 7.8 7.8 16.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 7.42 7.42 38.0 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.39 7.39 41.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.55 6.55 280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 16.0 nM 7.8 Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(... 15027873
Unchecked Ki = 16.0 nM 7.8 Binding affinity to recombinant human GABA-A alpha2beta3gamma2 receptor expresse... 30928713
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 38.0 nM 7.42 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 = 38.0 nM 7.42 Binding affinity to recombinant human GABA-A alpha5beta3gamma2 receptor expresse... 30928713
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 41.0 nM 7.39 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 = 41.0 nM 7.39 Binding affinity to recombinant human GABA-A alpha3beta3gamma2 receptor expresse... 30928713
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 280.0 nM 6.55 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 = 280.0 nM 6.55 Binding affinity to recombinant human GABA-A alpha1beta3gamma2 receptor expresse... 30928713

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
30928713 10.1016/j.ejmech.2019.03.043 GABA-A receptor; alpha-5/beta-3/gamma-2 1
30928713 10.1016/j.ejmech.2019.03.043 GABA-A receptor; alpha-3/beta-3/gamma-2 1
30928713 10.1016/j.ejmech.2019.03.043 Unchecked 1
30928713 10.1016/j.ejmech.2019.03.043 GABA-A receptor; alpha-1/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine