Compound Detail

CHEMBL29275

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CC(C)Nc1nc(N2CCNCC2)nc(Cl)c1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL29275
Phase	Preclinical
Structure Type	MOL
InChI Key	XJHZFIAEXWBTRQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.6

MW (Da)

2.12

ALogP

HBA

HBD

53.1

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	7.8	7.675	16.0	2
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.7	6.7	200.0	1
Dopamine receptor CHEMBL2093868	Ki	6.06	6.06	880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-2	Ki	=	16.0	nM	7.8	In vitro binding affinity was measured as the inhibition of [3H]clonidine bindin...	3016265
Adrenergic receptor alpha-2	Ki	=	28.0	nM	7.55	Inhibition of [3H]idazoxan binding to alpha-2 adrenergic receptor of rat cortica...	3016265
Adrenergic receptor alpha-1	Ki	=	200.0	nM	6.7	In vitro binding affinity was measured as the inhibition of [3H]WB-4101 binding ...	3016265
Dopamine receptor	Ki	=	880.0	nM	6.06	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