Compound Detail

CHEMBL291908

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Cc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL291908
Phase	Preclinical
Structure Type	MOL
InChI Key	GUUIENZLFCYGEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.5

MW (Da)

2.83

ALogP

HBA

HBD

43.9

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Ki	8.67	8.67	2.2	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.6	7.6	25.4	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.13	7.13	73.5	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	6.23	6.23	584.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Ki	=	2.16	nM	8.67	Binding affinity to the adrenergic receptor alpha-1D of rat aorta	15055991
5-hydroxytryptamine receptor 1A	Ki	=	25.35	nM	7.6	Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H...	15055991
Alpha-1B adrenergic receptor	Ki	=	73.53	nM	7.13	Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl...	15055991
Alpha-1A adrenergic receptor	Ki	=	584.16	nM	6.23	In vitro binding affinity towards alpha-1A adrenergic receptor through displacem...	15055991

PubMed	DOI	Target Context	# Activities
15055991	10.1021/jm030944+	Alpha-1A adrenergic receptor	1
15055991	10.1021/jm030944+	Alpha-1B adrenergic receptor	1
15055991	10.1021/jm030944+	Alpha-1D adrenergic receptor	1
15055991	10.1021/jm030944+	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine