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

CHEMBL340752

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
CCCCN(CCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340752
Phase Preclinical
Structure Type MOL
InChI Key KASUIZUNZKUDOG-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
5.63
ALogP
3
HBA
0
HBD
37.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28ClN3O
MW 397.95
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.80

Activity Summary

IC50 6 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 8.23 8.105 5.9 4
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 7.04 7.04 91.2 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 13.07 nM Rattus norvegicus
Cmax 18.34 nM Rattus norvegicus
Cmax 8.292 nM Rattus norvegicus
Cmax 8.795 nM Rattus norvegicus
Cmax 653.35 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 5.888 nM 8.23 Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of ra... 10508441
Translocator protein IC50 = 5.888 nM 8.23 Inhibitory concentration against peripheral benzodiazepine receptor of rat cereb... 15634024
Translocator protein IC50 = 10.47 nM 7.98 Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of ra... 10508441
Translocator protein IC50 = 10.47 nM 7.98 Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary 15634024
GABA-A receptor; anion channel IC50 = 91.2 nM 7.04 Affinity benzodiazepine receptor as ability to displace [3H]flunitrazepam from b... 10508441
GABA-A receptor; anion channel IC50 = 91.2 nM 7.04 Inhibitory concentration of central benzodiazepine GABA-A receptor of rat cerebr... 15634024

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
15634024 10.1021/jm049610q Translocator protein 2
15634024 10.1021/jm049610q Benzodiazepine receptors; peripheral & central 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
15634024 10.1021/jm049610q GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine