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Compound Detail

CHEMBL15079

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CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCCCC1)c1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL15079
Phase Preclinical
Structure Type MOL
InChI Key JMDMFJSTIVZXPV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
3.75
ALogP
5
HBA
0
HBD
67.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N4O3
MW 382.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.65

Activity Summary

Ki 1 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.87 8.87 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 1.35 nM 8.87 Displacement of [3H]flunitrazepam from GABA-A benzodiazepine receptor of rat cor... 10197957

Literature References

PubMed DOI Target Context # Activities
10197957 10.1021/jm9801307 GABA-A receptor; anion channel 3
10197957 10.1021/jm9801307 Mus musculus 3
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