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Compound Detail

CHEMBL68490

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Cc1cccc(COc2nn3c(-c4cc(C)on4)nnc3c3ccccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68490
Phase Preclinical
Structure Type MOL
InChI Key BJYKRVMKNGJKKZ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.52
ALogP
8
HBA
0
HBD
91.2
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 C20H16N6O2
MW 372.39
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.97

Activity Summary

Ki 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.1 9.1 0.8 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.06 9.06 0.9 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.89 8.89 1.3 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.8 8.8 1.6 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 = 0.79 nM 9.1 Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 recept... 15084116
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.79 nM 9.1 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 = 0.88 nM 9.06 Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 recept... 15084116
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.88 nM 9.06 Binding affinity towards human alpha-1-beta-3-gamma-2 GABA-A receptor using [3H]... 15214791
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1.3 nM 8.89 Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 recept... 15084116
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1.3 nM 8.89 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-3-beta-3... 15214791
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1.6 nM 8.8 Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 recept... 15084116
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1.6 nM 8.8 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-2-beta-3... 15214791

Literature References

PubMed DOI Target Context # Activities
15084116 10.1021/jm031076j GABA-A receptor; alpha-1/beta-3/gamma-2 2
15084116 10.1021/jm031076j GABA-A receptor; alpha-2/beta-3/gamma-2 2
15084116 10.1021/jm031076j GABA-A receptor; alpha-3/beta-3/gamma-2 2
15084116 10.1021/jm031076j GABA-A receptor; alpha-5/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-5/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-1/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-2/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-3/beta-3/gamma-2 2

Data from ChEMBL 36 via Core Engine