Compound Detail

CHEMBL56869

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O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2Br)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL56869
Phase	Preclinical
Structure Type	MOL
InChI Key	ZWLNTIYBKQAWAA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.4

MW (Da)

3.28

ALogP

HBA

HBD

43.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.89	8.89	1.3	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	8.8	8.8	1.6	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.91	6.91	122.0	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	6.42	6.42	376.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.29	nM	8.89	Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H...	15055991
Alpha-1D adrenergic receptor	Ki	=	1.6	nM	8.8	Binding affinity to the adrenergic receptor alpha-1D of rat aorta	15055991
Alpha-1B adrenergic receptor	Ki	=	122.03	nM	6.91	Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl...	15055991
Alpha-1A adrenergic receptor	Ki	=	376.41	nM	6.42	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