Compound Detail

CHEMBL517539

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL517539
Phase	Preclinical
Structure Type	MOL
InChI Key	HJSQVJOROCIILI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.9

MW (Da)

3.16

ALogP

HBA

HBD

60.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 8.52

Ki 1 meas. best 9.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Translocator protein CHEMBL4552	Ki	9.08	9.08	0.8	1
Translocator protein CHEMBL4552	Kd	8.52	8.52	3.0	1
Translocator protein CHEMBL5742	Kd	8.46	8.46	3.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Translocator protein	Ki	=	0.83	nM	9.08	Displacement of [3H]-PK11195 from rat heart membrane TSPO	26218651
Translocator protein	Kd	=	3.0	nM	8.52	Displacement of [3H]SSR180575 from TSPO in rat cortex	19133775
Translocator protein	Kd	=	3.5	nM	8.46	Binding affinity to human PBR	18472268

PubMed	DOI	Target Context	# Activities
26218651	10.1016/j.ejmech.2015.07.033	Unchecked	2
26218651	10.1016/j.ejmech.2015.07.033	No relevant target	2
26218651	10.1016/j.ejmech.2015.07.033	Liver microsome	2
18472268	10.1016/j.bmc.2008.04.046	Translocator protein	1
19133775	10.1021/jm8011678	Translocator protein	1
26218651	10.1016/j.ejmech.2015.07.033	Translocator protein	1
26218651	10.1016/j.ejmech.2015.07.033	Liver	1
38113353	10.1021/acs.jmedchem.3c01716	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine