Compound Detail

CHEMBL354210

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O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL354210
Phase	Preclinical
Structure Type	MOL
InChI Key	GFORNYWGPFXWHV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

363.5

MW (Da)

3.11

ALogP

HBA

HBD

35.6

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H29N3O
MW	363.50
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	-1.07

Activity Summary

Ki 14 meas. best 9.4

IC50 2 meas. best 7.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	9.4	9.18	0.4	2
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	7.85	7.645	14.0	2
Histamine H1 receptor CHEMBL4701	Ki	7.52	7.34	30.0	2
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	7.05	7.05	90.0	1
D(2) dopamine receptor CHEMBL3998	Ki	6.96	6.925	110.0	2
Unchecked CHEMBL612545	Ki	6.82	6.5633	150.0	3
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.9	5.9	1260.0	1
5-hydroxytryptamine receptor 3B CHEMBL3781	Ki	5.46	5.46	3470.0	1
5-hydroxytryptamine receptor 1D CHEMBL4105	Ki	5.16	5.16	6920.0	1
D(1A) dopamine receptor CHEMBL2967	Ki	4.66	4.66	21900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.4	nM	9.4	Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippoc...	9083484
5-hydroxytryptamine receptor 1A	Ki	=	1.1	nM	8.96	Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippoc...	9083484
5-hydroxytryptamine receptor 1A	IC50	=	14.0	nM	7.85	Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxy...	9083484
Histamine H1 receptor	Ki	=	30.0	nM	7.52	Inhibition of [3H]pyrilamine binding to Histamine H1 receptor in rat cortex	9083484
5-hydroxytryptamine receptor 1A	IC50	=	36.0	nM	7.44	Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxy...	9083484
Histamine H1 receptor	Ki	=	70.0	nM	7.16	Inhibition of [3H]pyrilamine binding to Histamine H1 receptor in rat cortex	9083484
Sigma non-opioid intracellular receptor 1	Ki	=	90.0	nM	7.05	Inhibition of [3H]DTG binding to sigma receptor in rat hippocampus	9083484
D(2) dopamine receptor	Ki	=	110.0	nM	6.96	Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum	9083484
D(2) dopamine receptor	Ki	=	130.0	nM	6.89	Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum	9083484
Unchecked	Ki	=	150.0	nM	6.82	Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of bovine frontal...	9083484
Unchecked	Ki	=	190.0	nM	6.72	Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of bovine frontal...	9083484
Unchecked	Ki	=	710.0	nM	6.15	Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor of bovine...	9083484
5-hydroxytryptamine receptor 2C	Ki	=	1260.0	nM	5.9	Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 1C receptor of pig ...	9083484
5-hydroxytryptamine receptor 3B	Ki	=	3470.0	nM	5.46	Inhibition of [3H]BRL-43694 binding to 5-hydroxytryptamine 3 receptor in NG cell...	9083484
5-hydroxytryptamine receptor 1D	Ki	=	6920.0	nM	5.16	Binding affinity against 5-hydroxytryptamine 1D receptor using [3H]5-HT in pig s...	9083484
D(1A) dopamine receptor	Ki	=	21900.0	nM	4.66	Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 of bovine striatum	9083484

Literature References

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

Data from ChEMBL 36 via Core Engine