Compound Detail

CHEMBL55790

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CN(CCN1C(=O)CC2(CCCC2)CC1=O)CCN(C)c1cc(Cl)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55790
Phase	Preclinical
Structure Type	MOL
InChI Key	IOLUHLGDTSFFNV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.4

MW (Da)

4.07

ALogP

HBA

HBD

43.9

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Ki	7.79	7.79	16.4	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.36	6.36	432.7	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	6.1	6.1	786.3	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.04	6.04	915.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Ki	=	16.38	nM	7.79	Binding affinity to the adrenergic receptor alpha-1D of rat aorta	15055991
5-hydroxytryptamine receptor 1A	Ki	=	432.7	nM	6.36	Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H...	15055991
Alpha-1A adrenergic receptor	Ki	=	786.3	nM	6.1	In vitro binding affinity towards alpha-1A adrenergic receptor through displacem...	15055991
Alpha-1B adrenergic receptor	Ki	=	915.4	nM	6.04	Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl...	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