Compound Detail

CHEMBL2112778

Enter ChEMBL ID:

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

COc1cccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2112778
Phase	Preclinical
Structure Type	MOL
InChI Key	SHEZXZSIBXLQMP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.5

MW (Da)

3.94

ALogP

HBA

HBD

28.6

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 10.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	10.55	8.32	0.0	2
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.7	9.7	0.2	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.48	7.48	33.0	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.28	7.28	53.1	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	6.93	6.93	118.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.12	6.115	767.0	2
D(2) dopamine receptor CHEMBL339	Ki	5.66	5.66	2190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.028	nM	10.55	Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem...	11728188
5-hydroxytryptamine receptor 1A	Ki	=	0.2	nM	9.7	Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in ...	11728188
Alpha-1A adrenergic receptor	Ki	=	33.0	nM	7.48	Binding affinity was determined on human cloned Alpha-1A adrenoceptor	11728188
Alpha-1B adrenergic receptor	Ki	=	53.1	nM	7.28	Binding affinity was determined on human cloned alpha-1B adrenergic receptor	11728188
Alpha-1D adrenergic receptor	Ki	=	118.0	nM	6.93	Binding affinity towarda alpha-1D adrenergic receptor	11728188
Adrenergic receptor alpha-1	Ki	=	767.0	nM	6.12	Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes	11728188
Adrenergic receptor alpha-1	Ki	=	783.0	nM	6.11	Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes	11728188
5-hydroxytryptamine receptor 1A	Ki	=	815.0	nM	6.09	Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem...	11728188
D(2) dopamine receptor	Ki	=	2190.0	nM	5.66	Binding affinity towards dopamine receptor D2 in rat striatal membranes	11728188

PubMed	DOI	Target Context	# Activities
11728188	10.1021/jm010866v	5-hydroxytryptamine receptor 1A	7
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