Compound Detail

CHEMBL116735

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O=C(CCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL116735
Phase	Preclinical
Structure Type	MOL
InChI Key	MUAYITOFLINYIL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

480.6

MW (Da)

5.79

ALogP

HBA

HBD

23.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H31F3N2O
MW	480.57
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-0.83

Activity Summary

IC50 17 meas. best 6.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(4) dopamine receptor CHEMBL219	IC50	6.14	6.14	716.0	1
Unchecked CHEMBL612545	IC50	6.13	6.13	737.0	1
D(3) dopamine receptor CHEMBL234	IC50	6.01	6.01	977.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	5.99	5.99	1030.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	5.96	5.96	1110.0	1
Adrenergic receptor alpha-1 CHEMBL2094251	IC50	5.93	5.93	1170.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	IC50	5.93	5.93	1170.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.89	5.89	1280.0	1
Histamine H2 receptor CHEMBL1941	IC50	5.87	5.87	1340.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	IC50	5.87	5.87	1350.0	1
Histamine H1 receptor CHEMBL231	IC50	5.78	5.78	1660.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.55	5.55	2820.0	1
D(1B) dopamine receptor CHEMBL1850	IC50	5.52	5.52	3020.0	1
Mu-type opioid receptor CHEMBL233	IC50	5.44	5.44	3660.0	1
Voltage-gated L-type calcium channel CHEMBL2095229	IC50	5.37	5.37	4300.0	1
Adenosine receptor A3 CHEMBL256	IC50	5.29	5.29	5080.0	1
Delta-type opioid receptor CHEMBL236	IC50	5.03	5.03	9380.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(4) dopamine receptor	IC50	=	716.0	nM	6.14	Inhibition of human dopamine receptor D4.4	11585444
Unchecked	IC50	=	737.0	nM	6.13	Binding affinity against Na+ channels	11585444
D(3) dopamine receptor	IC50	=	977.0	nM	6.01	Inhibition of human dopamine receptor D3	11585444
5-hydroxytryptamine receptor 2A	IC50	=	1030.0	nM	5.99	Inhibition of human 5-hydroxytryptamine 2A receptor	11585444
5-hydroxytryptamine receptor 1A	IC50	=	1110.0	nM	5.96	Inhibition of human 5-hydroxytryptamine 1A receptor	11585444
Adrenergic receptor alpha-1	IC50	=	1170.0	nM	5.93	Inhibition of alpha-1 adrenergic receptor	11585444
5-hydroxytryptamine receptor 7	IC50	=	1170.0	nM	5.93	Inhibition of human 5-hydroxytryptamine 7 receptor	11585444
Sodium-dependent dopamine transporter	IC50	=	1280.0	nM	5.89	Inhibition of human dopamine transporter	11585444
Histamine H2 receptor	IC50	=	1340.0	nM	5.87	Inhibition of histamine H2 receptor	11585444
5-hydroxytryptamine receptor 6	IC50	=	1350.0	nM	5.87	Inhibition of human 5-hydroxytryptamine 6 receptor	11585444
Histamine H1 receptor	IC50	=	1660.0	nM	5.78	Inhibition of histamine H1 receptor	11585444
Kappa-type opioid receptor	IC50	=	2820.0	nM	5.55	Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli...	11585444
D(1B) dopamine receptor	IC50	=	3020.0	nM	5.52	Inhibition of human dopamine receptor D5	11585444
Mu-type opioid receptor	IC50	=	3660.0	nM	5.44	Binding affinity against mu opiate receptor	11585444
Voltage-gated L-type calcium channel	IC50	=	4300.0	nM	5.37	Binding affinity against L-type calcium channel verapamil site	11585444
Adenosine receptor A3	IC50	=	5080.0	nM	5.29	Inhibition of human adenosine A3 receptor	11585444
Delta-type opioid receptor	IC50	=	9380.0	nM	5.03	Inhibition of ligand binding to human delta opioid receptor.	11585444

Literature References

PubMed	DOI	Target Context	# Activities
11585444	10.1021/jm010878g	Sodium-dependent dopamine transporter	1
11585444	10.1021/jm010878g	Unchecked	1
11585444	10.1021/jm010878g	Voltage-gated L-type calcium channel	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 7	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 6	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 2A	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 1A	1
11585444	10.1021/jm010878g	Histamine H2 receptor	1
11585444	10.1021/jm010878g	Histamine H1 receptor	1
11585444	10.1021/jm010878g	Mu-type opioid receptor	1
11585444	10.1021/jm010878g	D(1B) dopamine receptor	1
11585444	10.1021/jm010878g	D(4) dopamine receptor	1
11585444	10.1021/jm010878g	D(3) dopamine receptor	1
11585444	10.1021/jm010878g	Adrenergic receptor alpha-1	1
11585444	10.1021/jm010878g	Adenosine receptor A3	1
11585444	10.1021/jm010878g	Delta-type opioid receptor	1
11585444	10.1021/jm010878g	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine