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Compound Detail

CHEMBL303718

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Cc1cccc(COc2nn3c(-c4cc(C)on4)nnc3c3c2C2CCC3CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303718
Phase Preclinical
Structure Type MOL
InChI Key BOVVCNDNINYMTL-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.12
ALogP
8
HBA
0
HBD
91.2
PSA (Ų)
0.51
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 C22H22N6O2
MW 402.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.62

Activity Summary

Ki 8 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.34 8.34 4.6 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.39 7.39 41.0 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.07 7.07 86.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.55 6.55 280.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 3.0 % Rattus norvegicus

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 = 4.6 nM 8.34 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 = 4.6 nM 8.34 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 = 41.0 nM 7.39 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 = 41.0 nM 7.39 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-3-beta-3... 15214791
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 86.0 nM 7.07 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 = 86.0 nM 7.07 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-2-beta-3... 15214791
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 280.0 nM 6.55 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 = 280.0 nM 6.55 Binding affinity towards human alpha-1-beta-3-gamma-2 GABA-A receptor using [3H]... 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
15214791 10.1021/jm0407613 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine