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Compound Detail

CHEMBL273456

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COCCN(CCOC)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273456
Phase Preclinical
Structure Type MOL
InChI Key BNPBZINPHDCVFQ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
3.05
ALogP
8
HBA
0
HBD
74.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O3
MW 407.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.30

Activity Summary

Ki 5 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.59 8.59 2.6 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.42 7.42 38.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.39 7.39 41.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.39 7.39 41.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 2.6 nM 8.59 Inhibition of [3H]diazepam binding to GABA-A central benzodiazepine receptor of ... 2836588
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 38.0 nM 7.42 Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 41.0 nM 7.39 Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 41.0 nM 7.39 Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 80.0 nM 7.1 Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(... 15027873

Literature References

PubMed DOI Target Context # Activities
2836588 10.1021/jm00401a010 Mus musculus 14
2836588 10.1021/jm00401a010 Rattus norvegicus 11
2836588 10.1021/jm00401a010 GABA-A receptor; anion channel 2
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