Compound Detail

CHEMBL293111

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O=C1CC2(CCCCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL293111
Phase	Preclinical
Structure Type	MOL
InChI Key	XLTTZOVFXUSDEW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.4

MW (Da)

4.21

ALogP

HBA

HBD

43.9

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Ki	8.66	8.66	2.2	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.28	7.28	52.9	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.89	6.89	127.8	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	6.48	6.48	330.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Ki	=	2.21	nM	8.66	Binding affinity to the adrenergic receptor alpha-1D of rat aorta	15055991
Alpha-1B adrenergic receptor	Ki	=	52.89	nM	7.28	Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl...	15055991
5-hydroxytryptamine receptor 1A	Ki	=	127.84	nM	6.89	Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H...	15055991
Alpha-1A adrenergic receptor	Ki	=	330.51	nM	6.48	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