Compound Detail

CHEMBL116087

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CC(=O)OC1=C(c2ccc(Cl)cc2)Sc2ccccc2-n2cccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL116087
Phase	Preclinical
Structure Type	MOL
InChI Key	QPLIUHBKNKNSRD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.9

MW (Da)

5.63

ALogP

HBA

HBD

31.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.52

Ki 2 meas. best 7.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Translocator protein CHEMBL4552	Ki	7.93	7.725	11.7	2
Translocator protein CHEMBL4552	IC50	7.52	7.52	30.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Translocator protein	Ki	=	11.7	nM	7.93	Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat ...	8784441
Translocator protein	IC50	=	30.0	nM	7.52	Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine recepto...	8784441
Translocator protein	IC50	=	30.2	nM	7.52	Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine...	7990110
Translocator protein	IC50	=	30.0	nM	7.52	Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine...	7990110
Translocator protein	Ki	=	30.0	nM	7.52	Binding affinity constant for peripheral (mitochondrial) Benzodiazepine receptor	7473601

PubMed	DOI	Target Context	# Activities
8784441	10.1021/jm960251b	Translocator protein	2
7990110	10.1021/jm00050a007	Translocator protein	2
7473601	10.1021/jm00023a013	Translocator protein	1

Data from ChEMBL 36 via Core Engine