Compound Detail

CHEMBL366388

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O=C(CCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL366388
Phase	Preclinical
Structure Type	MOL
InChI Key	JGHINESLHSSDOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

4.48

ALogP

HBA

HBD

23.6

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 7.77

IC50 1 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.77	7.77	17.0	1
Alpha-1A adrenergic receptor CHEMBL4892	Ki	7.75	7.75	18.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	7.52	7.52	30.0	1
Histamine H1 receptor CHEMBL4701	Ki	7.38	7.38	42.0	1
Unchecked CHEMBL612545	Ki	7.18	7.18	66.0	1
D(2) dopamine receptor CHEMBL3998	Ki	6.96	6.96	110.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	6.68	6.68	210.0	1
D(1A) dopamine receptor CHEMBL2967	Ki	6.0	6.0	1000.0	1
5-hydroxytryptamine receptor 3B CHEMBL3781	Ki	5.5	5.5	3160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	17.0	nM	7.77	Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippoc...	9083484
Alpha-1A adrenergic receptor	Ki	=	18.0	nM	7.75	Inhibition of [3H]prazosin binding to Alpha-1 adrenergic receptor in bovine fron...	9083484
Sigma non-opioid intracellular receptor 1	Ki	=	30.0	nM	7.52	Inhibition of [3H]DTG binding to sigma receptor in rat hippocampus	9083484
Histamine H1 receptor	Ki	=	42.0	nM	7.38	Inhibition of [3H]pyrilamine binding to Histamine H1 receptor in rat cortex	9083484
Unchecked	Ki	=	66.0	nM	7.18	Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor of bovine...	9083484
D(2) dopamine receptor	Ki	=	110.0	nM	6.96	Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum	9083484
5-hydroxytryptamine receptor 1A	IC50	=	210.0	nM	6.68	Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxy...	9083484
D(1A) dopamine receptor	Ki	=	1000.0	nM	6.0	Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 of bovine striatum	9083484
5-hydroxytryptamine receptor 3B	Ki	=	3160.0	nM	5.5	Inhibition of [3H]BRL-43694 binding to 5-hydroxytryptamine 3 receptor in NG cell...	9083484

PubMed	DOI	Target Context	# Activities
9083484	10.1021/jm950759z	5-hydroxytryptamine receptor 1A	3
9083484	10.1021/jm950759z	Unchecked	3
9083484	10.1021/jm950759z	D(2) dopamine receptor	2
9083484	10.1021/jm950759z	5-hydroxytryptamine receptor 2C	1
9083484	10.1021/jm950759z	5-hydroxytryptamine receptor 3B	1
9083484	10.1021/jm950759z	Alpha-1A adrenergic receptor	1
9083484	10.1021/jm950759z	Histamine H1 receptor	1
9083484	10.1021/jm950759z	D(1A) dopamine receptor	1
9083484	10.1021/jm950759z	Sigma non-opioid intracellular receptor 1	1
9083484	10.1021/jm950759z	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine