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Compound Detail

CHEMBL306422

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Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306422
Phase Preclinical
Structure Type MOL
InChI Key NZMJFRXKGUCYNP-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
1.95
ALogP
10
HBA
0
HBD
109.0
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 C17H14N8O2
MW 362.35
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -2.06

Activity Summary

Ki 12 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 9.24 9.24 0.6 2
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 9.24 9.24 0.6 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.21 9.21 0.6 2
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 9.21 9.21 0.6 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.18 9.18 0.7 2
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 9.18 9.18 0.7 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 9.06 9.06 0.9 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.06 9.06 0.9 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 = 0.58 nM 9.24 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 = 0.58 nM 9.24 Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A recep... 15537339
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 0.58 nM 9.24 Binding affinity to GABA-A alpha2 (unknown origin) 31738537
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.61 nM 9.21 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 = 0.61 nM 9.21 Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A recep... 15537339
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 0.61 nM 9.21 Binding affinity to GABA-A alpha3 (unknown origin) 31738537
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.66 nM 9.18 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 = 0.66 nM 9.18 Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A recep... 15537339
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 0.66 nM 9.18 Binding affinity to GABA-A alpha5 (unknown origin) 31738537
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 Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A recep... 15537339
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 0.88 nM 9.06 Binding affinity to GABA-A alpha1 (unknown origin) 31738537

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
15537339 10.1021/jm040863t GABA-A receptor; alpha-1/beta-3/gamma-2 2
15537339 10.1021/jm040863t GABA-A receptor; alpha-2/beta-3/gamma-2 2
15537339 10.1021/jm040863t GABA-A receptor; alpha-3/beta-3/gamma-2 2
15537339 10.1021/jm040863t GABA-A receptor; alpha-5/beta-3/gamma-2 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-1 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-2 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-3 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-5 2
31738537 10.1021/acs.jmedchem.9b01312 Homo sapiens 2
30928713 10.1016/j.ejmech.2019.03.043 GABA-A receptor; alpha-5/beta-3/gamma-2 1
31738537 10.1021/acs.jmedchem.9b01312 Rattus norvegicus 1
31738537 10.1021/acs.jmedchem.9b01312 Mus musculus 1

Data from ChEMBL 36 via Core Engine