Compound Detail

CHEMBL3410211

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Cc1cccc(C#Cc2ncn3c2COc2ccccc2-3)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3410211
Phase	Preclinical
Structure Type	MOL
InChI Key	IBORFUNCHTVTCD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

287.3

MW (Da)

2.87

ALogP

HBA

HBD

39.9

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.67

IC50 1 meas. best 6.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Metabotropic glutamate receptor 5 CHEMBL3227	IC50	6.91	6.91	124.0	1
Metabotropic glutamate receptor 5 CHEMBL3227	Ki	6.67	6.67	213.0	1
GABA-A receptor; anion channel CHEMBL2093872	Ki	5.87	5.87	1359.0	1

Parameter	Value	Units	Species
CL	240.0	mL.min-1.g-1	Rattus norvegicus
CL	68.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Metabotropic glutamate receptor 5	IC50	=	124.0	nM	6.91	Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cel...	25565255
Metabotropic glutamate receptor 5	Ki	=	213.0	nM	6.67	Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK29...	25565255
GABA-A receptor; anion channel	Ki	=	1359.0	nM	5.87	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