Compound Detail

CHEMBL283076

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COc1c(Cl)nc(N2CCN(C)CC2)nc1NC1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL283076
Phase	Preclinical
Structure Type	MOL
InChI Key	ILJZSVIOWUNDKO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.8

MW (Da)

2.24

ALogP

HBA

HBD

53.5

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	7.54	7.42	29.0	2
Dopamine receptor CHEMBL2093868	Ki	6.17	6.17	670.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-2	Ki	=	29.0	nM	7.54	Inhibition of [3H]idazoxan binding to alpha-2 adrenergic receptor of rat cortica...	3016265
Adrenergic receptor alpha-2	Ki	=	50.0	nM	7.3	In vitro binding affinity was measured as the inhibition of [3H]clonidine bindin...	3016265
Dopamine receptor	Ki	=	670.0	nM	6.17	In vitro binding affinity to Dopamine receptors of rat striatal membranes by [3H...	3016265
Adrenergic receptor alpha-1	Ki	=	1700.0	nM	5.77	In vitro binding affinity was measured as the inhibition of [3H]WB-4101 binding ...	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