Compound Detail

CHEMBL368061

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O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL368061
Phase	Preclinical
Structure Type	MOL
InChI Key	POZFPYZCVYTCQZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

381.5

MW (Da)

3.25

ALogP

HBA

HBD

35.6

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H28FN3O
MW	381.50
Aromatic Rings	2
Heavy Atoms	28
NP-Likeness	-1.36

Activity Summary

Ki 27 meas. best 9.3

IC50 3 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	9.3	8.4733	0.5	3
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	7.82	6.98	15.0	3
Histamine H1 receptor CHEMBL4701	Ki	7.24	7.045	58.0	2
D(2) dopamine receptor CHEMBL3998	Ki	7.16	6.8167	70.0	3
Unchecked CHEMBL612545	Ki	7.1	6.3067	80.0	6
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	6.89	6.72	130.0	3
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.55	5.8767	280.0	3
D(3) dopamine receptor CHEMBL234	Ki	5.8	5.69	1570.0	2
D(1A) dopamine receptor CHEMBL2967	Ki	5.69	5.3733	2060.0	3
5-hydroxytryptamine receptor 3B CHEMBL3781	Ki	5.46	5.46	3470.0	1
5-hydroxytryptamine receptor 1D CHEMBL4105	Ki	5.01	5.01	9770.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.5	nM	9.3	Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippoc...	9083484
5-hydroxytryptamine receptor 1A	Ki	=	1.5	nM	8.82	Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippoc...	9083484
5-hydroxytryptamine receptor 1A	IC50	=	15.0	nM	7.82	Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxy...	9083484
5-hydroxytryptamine receptor 1A	Ki	=	50.0	nM	7.3	Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippoc...	9083484
5-hydroxytryptamine receptor 1A	IC50	=	52.0	nM	7.28	Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxy...	9083484
Histamine H1 receptor	Ki	=	58.0	nM	7.24	Inhibition of [3H]pyrilamine binding to Histamine H1 receptor in rat cortex	9083484
D(2) dopamine receptor	Ki	=	70.0	nM	7.16	Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum	9083484
D(2) dopamine receptor	Ki	=	70.0	nM	7.16	Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum	9083484
Unchecked	Ki	=	80.0	nM	7.1	Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of bovine frontal...	9083484
Unchecked	Ki	=	124.0	nM	6.91	Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of bovine frontal...	9083484
Sigma non-opioid intracellular receptor 1	Ki	=	130.0	nM	6.89	Inhibition of [3H]DTG binding to sigma receptor in rat hippocampus	9083484
Histamine H1 receptor	Ki	=	140.0	nM	6.85	Inhibition of [3H]pyrilamine binding to Histamine H1 receptor in rat cortex	9083484
Sigma non-opioid intracellular receptor 1	Ki	=	190.0	nM	6.72	Inhibition of [3H]DTG binding to sigma receptor in rat hippocampus	9083484
Sigma non-opioid intracellular receptor 1	Ki	=	280.0	nM	6.55	Inhibition of [3H]DTG binding to sigma receptor in rat hippocampus	9083484
5-hydroxytryptamine receptor 2C	Ki	=	280.0	nM	6.55	Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 1C receptor of pig ...	9083484
Unchecked	Ki	=	710.0	nM	6.15	Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of bovine frontal...	9083484
D(2) dopamine receptor	Ki	=	740.0	nM	6.13	Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum	9083484
Unchecked	Ki	=	1180.0	nM	5.93	Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor of bovine...	9083484
Unchecked	Ki	=	1300.0	nM	5.89	Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor of bovine...	9083484
Unchecked	Ki	=	1380.0	nM	5.86	Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor of bovine...	9083484

Literature References

PubMed	DOI	Target Context	# Activities
9083484	10.1021/jm950759z	Unchecked	8
9083484	10.1021/jm950759z	5-hydroxytryptamine receptor 1A	7
9083484	10.1021/jm950759z	D(2) dopamine receptor	4
9083484	10.1021/jm950759z	5-hydroxytryptamine receptor 2C	3
9083484	10.1021/jm950759z	D(1A) dopamine receptor	3
9083484	10.1021/jm950759z	Sigma non-opioid intracellular receptor 1	3
9083484	10.1021/jm950759z	D(3) dopamine receptor	2
9083484	10.1021/jm950759z	Histamine H1 receptor	2
9083484	10.1021/jm950759z	Rattus norvegicus	1
9083484	10.1021/jm950759z	5-hydroxytryptamine receptor 3B	1
9083484	10.1021/jm950759z	5-hydroxytryptamine receptor 1D	1

Data from ChEMBL 36 via Core Engine