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Compound Detail

CHEMBL338603

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COc1ccc(-c2ncn3c2CN(C(=O)N2CC(C)N(C)C(C)C2)c2ccccc2-3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338603
Phase Preclinical
Structure Type MOL
InChI Key XYXDCNIRJCYDDL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.01
ALogP
5
HBA
0
HBD
53.8
PSA (Ų)
0.62
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 C25H29N5O2
MW 431.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.57

Activity Summary

Ki 1 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 4.16 nM 8.38 Binding affinity against benzodiazepine receptor (BzR) in rat cortical membranes... 8809170

Literature References

PubMed DOI Target Context # Activities
8809170 10.1021/jm960070+ Mus musculus 3
8809170 10.1021/jm960070+ GABA-A receptor; anion channel 2
8809170 10.1021/jm960070+ GABA-A receptor; alpha-1/beta-2/gamma-2 1

Data from ChEMBL 36 via Core Engine