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Compound Detail

CHEMBL337917

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CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(C(=O)OC)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337917
Phase Preclinical
Structure Type MOL
InChI Key BPLMEUNUFDMJRN-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.98
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O3
MW 393.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.54

Activity Summary

IC50 3 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 7.78 7.675 16.6 2
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 4.92 4.92 12022.6 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 18.55 nM Rattus norvegicus
Cmax 34.82 nM Rattus norvegicus
Cmax 12.45 nM Rattus norvegicus
Cmax 13.47 nM Rattus norvegicus
Cmax 736.99 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 16.6 nM 7.78 Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of ra... 10508441
Translocator protein IC50 = 26.92 nM 7.57 Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of ra... 10508441
GABA-A receptor; anion channel IC50 = 12022.64 nM 4.92 Affinity benzodiazepine receptor as ability to displace [3H]flunitrazepam from b... 10508441

Literature References

PubMed DOI Target Context # Activities
10508441 10.1021/jm991035g Rattus norvegicus 8
10508441 10.1021/jm991035g GABA-A receptor; alpha-1/beta-2/gamma-2 3
10508441 10.1021/jm991035g Translocator protein 2
10508441 10.1021/jm991035g GABA-A receptor; anion channel 1
10508441 10.1021/jm991035g No relevant target 1
10508441 10.1021/jm991035g Mus musculus 1

Data from ChEMBL 36 via Core Engine