Compound Detail

CHEMBL3410212

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C(#Cc1ncn2c1COc1ccccc1-2)c1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3410212
Phase	Preclinical
Structure Type	MOL
InChI Key	AEPFXRGRJZMVIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

273.3

MW (Da)

2.56

ALogP

HBA

HBD

39.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.59

IC50 1 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Metabotropic glutamate receptor 5 CHEMBL3227	Ki	6.59	6.59	255.0	1
Metabotropic glutamate receptor 5 CHEMBL3227	IC50	6.41	6.41	387.0	1
GABA-A receptor; anion channel CHEMBL2093872	Ki	6.35	6.35	443.0	1

Parameter	Value	Units	Species
CL	32.0	mL.min-1.g-1	Rattus norvegicus
CL	14.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Metabotropic glutamate receptor 5	Ki	=	255.0	nM	6.59	Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK29...	25565255
Metabotropic glutamate receptor 5	IC50	=	387.0	nM	6.41	Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cel...	25565255
GABA-A receptor; anion channel	Ki	=	443.0	nM	6.35	Displacement of [3H]flumazenil from rat cortex GABAA receptor BDZ binding site e...	25565255

PubMed	DOI	Target Context	# Activities
25565255	10.1021/jm501642c	Metabotropic glutamate receptor 5	2
25565255	10.1021/jm501642c	Liver microsome	2
25565255	10.1021/jm501642c	GABA-A receptor; anion channel	1

Data from ChEMBL 36 via Core Engine