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Compound Detail

CHEMBL300862

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c1ccc(-c2nnc3c4ccccc4c(OCc4cnccn4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300862
Phase Preclinical
Structure Type MOL
InChI Key OLKUNPKISSHQBO-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.31
ALogP
7
HBA
0
HBD
78.1
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 C20H14N6O
MW 354.37
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.64

Activity Summary

Ki 4 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.44 9.44 0.4 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.15 9.15 0.7 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.8 8.8 1.6 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.7 8.7 2.0 1

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 = 0.36 nM 9.44 Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.71 nM 9.15 Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1.6 nM 8.8 Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 2.0 nM 8.7 Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(... 15027873

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

Data from ChEMBL 36 via Core Engine