Compound Detail

CHEMBL430139

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CN(Cc1ccccc1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL430139
Phase	Preclinical
Structure Type	MOL
InChI Key	QPLWUROXKVKJFO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.8

MW (Da)

6.16

ALogP

HBA

HBD

37.6

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.62

Ki 2 meas. best 8.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Translocator protein CHEMBL4552	Ki	8.86	8.86	1.4	1
Translocator protein CHEMBL4552	IC50	8.62	8.62	2.4	1
GABA-A receptor; anion channel CHEMBL1907607	Ki	5.16	5.16	6880.0	1
GABA-A receptor; anion channel CHEMBL1907607	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Translocator protein	Ki	=	1.379	nM	8.86	Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cereb...	15634024
Translocator protein	IC50	=	2.382	nM	8.62	Inhibitory concentration against peripheral benzodiazepine receptor of rat cereb...	15634024
GABA-A receptor; anion channel	Ki	=	6880.0	nM	5.16	Displacement of [3H]flunitrazepam from central benzodiazepine GABA-A receptor of...	15634024
GABA-A receptor; anion channel	IC50	=	10000.0	nM	5.0	Inhibitory concentration of central benzodiazepine GABA-A receptor of rat cerebr...	15634024

PubMed	DOI	Target Context	# Activities
15634024	10.1021/jm049610q	Translocator protein	3
15634024	10.1021/jm049610q	GABA-A receptor; anion channel	2
15634024	10.1021/jm049610q	Benzodiazepine receptors; peripheral & central	2

Data from ChEMBL 36 via Core Engine