Compound Detail

CHEMBL292366

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O=C1CC2(C=CN1CCN1CCN(c3cc(Cl)ccc3Cl)CC1)CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL292366
Phase	Preclinical
Structure Type	MOL
InChI Key	QVAVHYHWALAFMY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.4

MW (Da)

4.42

ALogP

HBA

HBD

26.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Ki	8.85	8.85	1.4	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.8	7.8	15.8	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	7.57	7.57	27.2	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.04	7.04	91.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Ki	=	1.43	nM	8.85	Binding affinity to the adrenergic receptor alpha-1D of rat aorta	15055991
Alpha-1B adrenergic receptor	Ki	=	15.84	nM	7.8	Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl...	15055991
Alpha-1A adrenergic receptor	Ki	=	27.21	nM	7.57	In vitro binding affinity towards alpha-1A adrenergic receptor through displacem...	15055991
5-hydroxytryptamine receptor 1A	Ki	=	91.86	nM	7.04	Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H...	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