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Compound Detail

CHEMBL15093

PNU-91571
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CN(C)C(=O)N1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL15093
Name PNU-91571
Phase Preclinical
Structure Type MOL
InChI Key PCKMQUISQMUBKK-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
2.80
ALogP
6
HBA
0
HBD
80.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N6O2
MW 350.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.48

Activity Summary

Ki 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 9.0 9.0 1.0 3
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 8.77 8.77 1.7 1
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 8.46 8.46 3.5 1
GABA A receptor alpha-6/beta-2/gamma-2
CHEMBL2111365
 Ki 7.88 7.88 13.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 1.0 nM 9.0 Inhibition of [3H]flunitrazepam binding to GABA-A receptor of rat cortical membr... 8568803
GABA-A receptor; anion channel Ki = 1.0 nM 9.0 Displacement of [3H]flunitrazepam from GABA-A benzodiazepine receptor of rat cor... 8917654
GABA-A receptor; anion channel Ki = 1.0 nM 9.0 Displacement of [3H]flunitrazepam from GABA-A benzodiazepine receptor of rat cor... 10197957
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 1.7 nM 8.77 Displacement of [3H]flunitrazepam from GABA-A receptor alpha-1-beta-2-gamma-2 su... 8568803
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 3.5 nM 8.46 Displacement of [3H]flunitrazepam from GABA-A receptor alpha-3-beta-2-gamma-2 su... 8568803
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 13.2 nM 7.88 Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-... 8917654

Literature References

PubMed DOI Target Context # Activities
8568803 10.1021/jm940765f Mus musculus 4
10197957 10.1021/jm9801307 Mus musculus 3
8568803 10.1021/jm940765f GABA-A receptor; anion channel 2
8568803 10.1021/jm940765f Rattus norvegicus 2
8917654 10.1021/jm960401i GABA-A receptor; anion channel 2
10197957 10.1021/jm9801307 GABA-A receptor; anion channel 2
8568803 10.1021/jm940765f GABA-A receptor; alpha-1/beta-2/gamma-2 1
8568803 10.1021/jm940765f GABA A receptor alpha-3/beta-2/gamma-2 1
8917654 10.1021/jm960401i GABA-A receptor; alpha-1/beta-2/gamma-2 1
8917654 10.1021/jm960401i Rattus norvegicus 1
8917654 10.1021/jm960401i GABA A receptor alpha-6/beta-2/gamma-2 1
10197957 10.1021/jm9801307 Rattus norvegicus 1
10197957 10.1021/jm9801307 GABA-A receptor; alpha-1/beta-2/gamma-2 1

Data from ChEMBL 36 via Core Engine