Compound Detail

CHEMBL57317

Enter ChEMBL ID:

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

CCC1(C)CC(=O)N(CCN2CCN(c3cc(Cl)ccc3Cl)CC2)C(=O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL57317
Phase	Preclinical
Structure Type	MOL
InChI Key	OPNJYTBFAIGRFB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.4

MW (Da)

3.68

ALogP

HBA

HBD

43.9

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Ki	8.91	8.91	1.2	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.36	7.36	43.4	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	7.22	7.22	59.8	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.98	6.98	104.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Ki	=	1.23	nM	8.91	Binding affinity to the adrenergic receptor alpha-1D of rat aorta	15055991
Alpha-1B adrenergic receptor	Ki	=	43.35	nM	7.36	Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl...	15055991
Alpha-1A adrenergic receptor	Ki	=	59.82	nM	7.22	In vitro binding affinity towards alpha-1A adrenergic receptor through displacem...	15055991
5-hydroxytryptamine receptor 1A	Ki	=	104.1	nM	6.98	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