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Compound Detail

CHEMBL123674

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Cc1ccc(-c2ncn3c2C(C)(C)N(C(=O)N(C)C)c2ccccc2-3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123674
Phase Preclinical
Structure Type MOL
InChI Key MQNUCLREGWXDFV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
4.58
ALogP
3
HBA
0
HBD
41.4
PSA (Ų)
0.64
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 C22H24N4O
MW 360.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.73

Activity Summary

Ki 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 6.48 6.48 334.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 334.0 nM 6.48 Binding affinity against benzodiazepine receptor (BzR) in rat cortical membranes... 8809170

Literature References

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

Data from ChEMBL 36 via Core Engine