Compound Detail

CHEMBL416196

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CNc1cc(Cl)nc(N2CCN(C)CC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL416196
Phase	Preclinical
Structure Type	MOL
InChI Key	GCGYVXOJQSHMMW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

241.7

MW (Da)

0.92

ALogP

HBA

HBD

44.3

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	7.3	7.15	50.0	2
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.55	6.55	280.0	1
Dopamine receptor CHEMBL2093868	Ki	6.2	6.2	630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-2	Ki	=	50.0	nM	7.3	In vitro binding affinity was measured as the inhibition of [3H]clonidine bindin...	3016265
Adrenergic receptor alpha-2	Ki	=	100.0	nM	7.0	Inhibition of [3H]idazoxan binding to alpha-2 adrenergic receptor of rat cortica...	3016265
Adrenergic receptor alpha-1	Ki	=	280.0	nM	6.55	In vitro binding affinity was measured as the inhibition of [3H]WB-4101 binding ...	3016265
Dopamine receptor	Ki	=	630.0	nM	6.2	In vitro binding affinity to Dopamine receptors of rat striatal membranes by [3H...	3016265

PubMed	DOI	Target Context	# Activities
3016265	10.1021/jm00158a013	Adrenergic receptor alpha-2	2
3016265	10.1021/jm00158a013	Dopamine receptor	1
3016265	10.1021/jm00158a013	Adrenergic receptor alpha-1	1

Data from ChEMBL 36 via Core Engine