Compound Detail

CHEMBL294235

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1CCCC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL294235
Phase	Preclinical
Structure Type	MOL
InChI Key	OATZTRPAOPUZBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.3

MW (Da)

2.65

ALogP

HBA

HBD

43.9

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Ki	8.49	8.49	3.2	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.27	7.27	54.1	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	7.11	7.11	77.9	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.59	6.59	258.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Ki	=	3.25	nM	8.49	Binding affinity to the adrenergic receptor alpha-1D of rat aorta	15055991
Alpha-1B adrenergic receptor	Ki	=	54.08	nM	7.27	Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl...	15055991
Alpha-1A adrenergic receptor	Ki	=	77.88	nM	7.11	In vitro binding affinity towards alpha-1A adrenergic receptor through displacem...	15055991
5-hydroxytryptamine receptor 1A	Ki	=	258.1	nM	6.59	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