Compound Detail

CHEMBL117537

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O=C(CCCc1ccccc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL117537
Phase	Preclinical
Structure Type	MOL
InChI Key	VGBOISIRCIDEGP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

476.6

MW (Da)

6.04

ALogP

HBA

HBD

23.6

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H34F2N2O
MW	476.61
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-0.90

Activity Summary

IC50 18 meas. best 6.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(4) dopamine receptor CHEMBL219	IC50	6.55	6.55	280.0	1
Unchecked CHEMBL612545	IC50	6.27	6.27	539.0	1
D(3) dopamine receptor CHEMBL234	IC50	6.12	6.12	758.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.02	6.02	954.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	6.02	6.02	950.0	1
D(1B) dopamine receptor CHEMBL1850	IC50	5.73	5.73	1860.0	1
Histamine H1 receptor CHEMBL231	IC50	5.71	5.71	1930.0	1
Histamine H2 receptor CHEMBL1941	IC50	5.7	5.7	1980.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.67	5.67	2150.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	IC50	5.67	5.67	2130.0	1
Adrenergic receptor alpha-1 CHEMBL2094251	IC50	5.66	5.66	2190.0	1
Voltage-gated L-type calcium channel CHEMBL2095229	IC50	5.63	5.63	2350.0	1
D(1A) dopamine receptor CHEMBL2056	IC50	5.56	5.56	2750.0	1
Delta-type opioid receptor CHEMBL236	IC50	5.43	5.43	3710.0	1
Mu-type opioid receptor CHEMBL233	IC50	5.42	5.42	3810.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	IC50	5.39	5.39	4070.0	1
5-hydroxytryptamine receptor 5A CHEMBL3426	IC50	5.26	5.26	5520.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	IC50	5.11	5.11	7780.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(4) dopamine receptor	IC50	=	280.0	nM	6.55	Inhibition of human dopamine receptor D4.4	11585444
Unchecked	IC50	=	539.0	nM	6.27	Binding affinity against Na+ channels	11585444
D(3) dopamine receptor	IC50	=	758.0	nM	6.12	Inhibition of human dopamine receptor D3	11585444
Sodium-dependent dopamine transporter	IC50	=	954.0	nM	6.02	Inhibition of human dopamine transporter	11585444
5-hydroxytryptamine receptor 2A	IC50	=	950.0	nM	6.02	Inhibition of human 5-hydroxytryptamine 2A receptor	11585444
D(1B) dopamine receptor	IC50	=	1860.0	nM	5.73	Inhibition of human dopamine receptor D5	11585444
Histamine H1 receptor	IC50	=	1930.0	nM	5.71	Inhibition of histamine H1 receptor	11585444
Histamine H2 receptor	IC50	=	1980.0	nM	5.7	Inhibition of histamine H2 receptor	11585444
5-hydroxytryptamine receptor 7	IC50	=	2130.0	nM	5.67	Inhibition of human 5-hydroxytryptamine 7 receptor	11585444
Kappa-type opioid receptor	IC50	=	2150.0	nM	5.67	Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli...	11585444
Adrenergic receptor alpha-1	IC50	=	2190.0	nM	5.66	Inhibition of alpha-1 adrenergic receptor	11585444
Voltage-gated L-type calcium channel	IC50	=	2350.0	nM	5.63	Binding affinity against L-type calcium channel verapamil site	11585444
D(1A) dopamine receptor	IC50	=	2750.0	nM	5.56	Inhibition of human dopamine receptor D1	11585444
Delta-type opioid receptor	IC50	=	3710.0	nM	5.43	Inhibition of ligand binding to human delta opioid receptor.	11585444
Mu-type opioid receptor	IC50	=	3810.0	nM	5.42	Binding affinity against mu opiate receptor	11585444
5-hydroxytryptamine receptor 2C	IC50	=	4070.0	nM	5.39	Inhibition of human 5-hydroxytryptamine 2C receptor	11585444
5-hydroxytryptamine receptor 5A	IC50	=	5520.0	nM	5.26	Binding affinity against 5-hydroxytryptamine 5A receptor	11585444
5-hydroxytryptamine receptor 6	IC50	=	7780.0	nM	5.11	Inhibition of human 5-hydroxytryptamine 6 receptor	11585444

Literature References

PubMed	DOI	Target Context	# Activities
11585444	10.1021/jm010878g	Histamine H1 receptor	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 5A	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 2C	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 2A	1
11585444	10.1021/jm010878g	Histamine H2 receptor	1
11585444	10.1021/jm010878g	Mu-type opioid receptor	1
11585444	10.1021/jm010878g	Sodium-dependent dopamine transporter	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	D(1A) dopamine receptor	1
11585444	10.1021/jm010878g	Adrenergic receptor alpha-1	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