Compound Detail

CHEMBL56899

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O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(Br)ccc2Br)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL56899
Phase	Preclinical
Structure Type	MOL
InChI Key	MQBZNVUMTSNRTI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.3

MW (Da)

4.04

ALogP

HBA

HBD

43.9

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Ki	8.43	8.43	3.7	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.32	7.32	47.5	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.21	7.21	62.2	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	6.94	6.94	114.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Ki	=	3.72	nM	8.43	Binding affinity to the adrenergic receptor alpha-1D of rat aorta	15055991
Alpha-1B adrenergic receptor	Ki	=	47.54	nM	7.32	Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl...	15055991
5-hydroxytryptamine receptor 1A	Ki	=	62.22	nM	7.21	Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H...	15055991
Alpha-1A adrenergic receptor	Ki	=	114.06	nM	6.94	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