Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL126262

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(C)cccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL126262
Phase Preclinical
Structure Type MOL
InChI Key JDCFAZZJMIXTCK-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

383.9
MW (Da)
5.15
ALogP
3
HBA
0
HBD
37.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN3O
MW 383.92
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.86

Activity Summary

IC50 3 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 8.85 8.7 1.4 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 24.22 nM Rattus norvegicus
Cmax 33.34 nM Rattus norvegicus
Cmax 12.5 nM Rattus norvegicus
Cmax 16.67 nM Rattus norvegicus
Cmax 1026.26 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 1.413 nM 8.85 Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of ra... 10508441
Translocator protein IC50 = 2.818 nM 8.55 Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of ra... 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