Compound Detail

CHEMBL440118

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O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2cc(Cl)ccc2Cl)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL440118
Phase	Preclinical
Structure Type	MOL
InChI Key	OHZRADJFNIULBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.4

MW (Da)

4.88

ALogP

HBA

HBD

40.6

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Ki	8.82	8.82	1.5	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.42	7.42	37.6	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	6.92	6.92	118.7	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.61	6.61	248.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Ki	=	1.5	nM	8.82	Binding affinity to the adrenergic receptor alpha-1D of rat aorta	15055991
Alpha-1B adrenergic receptor	Ki	=	37.57	nM	7.42	Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl...	15055991
Alpha-1A adrenergic receptor	Ki	=	118.74	nM	6.92	In vitro binding affinity towards alpha-1A adrenergic receptor through displacem...	15055991
5-hydroxytryptamine receptor 1A	Ki	=	248.19	nM	6.61	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