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Compound Detail

CHEMBL68712

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Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68712
Phase Preclinical
Structure Type MOL
InChI Key OFFQUPKDTOZERU-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
4.83
ALogP
6
HBA
0
HBD
65.2
PSA (Ų)
0.49
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 C24H23N5O
MW 397.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.36

Activity Summary

Ki 12 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.59 8.55 2.6 3
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.7 7.64 20.0 3
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.44 7.3767 36.0 3
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.91 6.8267 122.2 3

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 = 2.6 nM 8.59 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 2.9 nM 8.54 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 = 3.0 nM 8.52 Binding affinity towards human alpha-5-beta-3-gamma-2 GABA-A receptor using [3H]... 15214791
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 20.0 nM 7.7 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 23.7 nM 7.62 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-3-beta-3... 15214791
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 25.0 nM 7.6 Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 recept... 15084116
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 36.0 nM 7.44 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid... 15743180
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 44.5 nM 7.35 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-2-beta-3... 15214791
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 46.0 nM 7.34 Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 recept... 15084116
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 122.2 nM 6.91 Binding affinity towards human alpha-1-beta-3-gamma-2 GABA-A receptor using [3H]... 15214791
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 160.0 nM 6.8 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 170.0 nM 6.77 Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 recept... 15084116

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
15743180 10.1021/jm040883v GABA-A receptor; alpha-1/beta-3/gamma-2 2
15743180 10.1021/jm040883v GABA-A receptor; alpha-2/beta-3/gamma-2 2
15743180 10.1021/jm040883v GABA-A receptor; alpha-3/beta-3/gamma-2 2
15743180 10.1021/jm040883v GABA-A receptor; alpha-5/beta-3/gamma-2 2

Data from ChEMBL 36 via Core Engine