Compound Detail

CHEMBL2112774

Enter ChEMBL ID:

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

COc1cccc(C2CCC(NCCOc3ccccn3)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2112774
Phase	Preclinical
Structure Type	MOL
InChI Key	QEJVHQDLWUVNET-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

3.79

ALogP

HBA

HBD

43.4

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.42	8.42	3.8	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.77	7.1	17.0	2
Alpha-1D adrenergic receptor CHEMBL223	Ki	6.85	6.85	142.0	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.7	6.7	201.0	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.48	6.48	332.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.23	6.17	586.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	3.77	nM	8.42	Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in ...	11728188
5-hydroxytryptamine receptor 1A	Ki	=	17.0	nM	7.77	Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem...	11728188
Alpha-1D adrenergic receptor	Ki	=	142.0	nM	6.85	Binding affinity towarda alpha-1D adrenergic receptor	11728188
Alpha-1A adrenergic receptor	Ki	=	201.0	nM	6.7	Binding affinity was determined on human cloned Alpha-1A adrenoceptor	11728188
Alpha-1B adrenergic receptor	Ki	=	332.0	nM	6.48	Binding affinity was determined on human cloned alpha-1B adrenergic receptor	11728188
5-hydroxytryptamine receptor 1A	Ki	=	373.0	nM	6.43	Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem...	11728188
D(2) dopamine receptor	Ki	=	586.0	nM	6.23	Binding affinity towards dopamine receptor D2 in rat striatal membranes	11728188
D(2) dopamine receptor	Ki	=	783.0	nM	6.11	Binding affinity towards dopamine receptor D2 in rat striatal membranes	11728188

PubMed	DOI	Target Context	# Activities
11728188	10.1021/jm010866v	5-hydroxytryptamine receptor 1A	5
11728188	10.1021/jm010866v	Unchecked	3
11728188	10.1021/jm010866v	D(2) dopamine receptor	2
11728188	10.1021/jm010866v	Adrenergic receptor alpha-1	2
11728188	10.1021/jm010866v	No relevant target	2
11728188	10.1021/jm010866v	Alpha-1A adrenergic receptor	1
11728188	10.1021/jm010866v	Alpha-1B adrenergic receptor	1
11728188	10.1021/jm010866v	Alpha-1D adrenergic receptor	1

Data from ChEMBL 36 via Core Engine