Compound Detail

CHEMBL509917

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CCCN(CCC)C(=O)Cc1c(-c2ccc(OC)cc2)nc2c(Cl)cc(Cl)cn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL509917
Phase	Preclinical
Structure Type	MOL
InChI Key	UHHAJQVIKPJWKL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.4

MW (Da)

5.51

ALogP

HBA

HBD

46.8

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.51

EC50 1 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Translocator protein CHEMBL4552	Ki	9.51	9.51	0.3	1
Translocator protein CHEMBL5742	Ki	9.27	9.27	0.5	1
Translocator protein CHEMBL5742	EC50	6.24	6.24	571.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Translocator protein	Ki	=	0.31	nM	9.51	Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-D...	18834105
Translocator protein	Ki	=	0.537	nM	9.27	Inhibition of TSPO (unknown origin)	31404862
Translocator protein	EC50	=	571.0	nM	6.24	Inhibition of TSPO (unknown origin) in mouse MA-10 cells assessed as increase in...	33081988

PubMed	DOI	Target Context	# Activities
18834105	10.1021/jm8006728	GABA-A receptor; alpha-1/beta-2/gamma-2	3
18834105	10.1021/jm8006728	Unchecked	1
18834105	10.1021/jm8006728	Translocator protein	1
31404862	10.1016/j.ejmech.2019.111569	Unchecked	1
31404862	10.1016/j.ejmech.2019.111569	Translocator protein	1
33081988	10.1016/j.ejmech.2020.112924	Translocator protein	1

Data from ChEMBL 36 via Core Engine