Compound Detail

CHEMBL116463

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N#Cc1ccc(CCOC(=O)NC2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL116463
Phase	Preclinical
Structure Type	MOL
InChI Key	GALCSZPFCCZIBC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

517.6

MW (Da)

6.18

ALogP

HBA

HBD

65.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H33F2N3O2
MW	517.62
Aromatic Rings	3
Heavy Atoms	38
NP-Likeness	-1.05

Activity Summary

IC50 24 meas. best 6.78

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.78	6.78	165.0	1
Voltage-gated L-type calcium channel CHEMBL2095229	IC50	6.55	6.55	284.0	1
Histamine H2 receptor CHEMBL1941	IC50	6.43	6.43	368.0	1
D(1A) dopamine receptor CHEMBL2056	IC50	6.42	6.42	376.0	1
Adrenergic receptor alpha-1 CHEMBL2094251	IC50	6.38	6.38	417.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	IC50	6.37	6.37	427.0	1
Histamine H1 receptor CHEMBL231	IC50	6.34	6.34	454.0	1
D(1B) dopamine receptor CHEMBL1850	IC50	6.29	6.29	513.0	1
D(3) dopamine receptor CHEMBL234	IC50	6.27	6.27	538.0	1
D(2) dopamine receptor CHEMBL217	IC50	6.26	6.26	551.0	1
D(4) dopamine receptor CHEMBL219	IC50	6.26	6.26	543.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	6.17	6.17	683.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.11	6.11	781.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	6.01	6.01	985.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	IC50	6.0	6.0	998.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.94	5.94	1140.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.7	5.7	1980.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	IC50	5.56	5.56	2760.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	IC50	5.45	5.45	3580.0	1
Vasopressin V1a receptor CHEMBL1889	IC50	5.44	5.44	3650.0	1
Delta-type opioid receptor CHEMBL236	IC50	5.24	5.24	5770.0	1
Adenosine receptor A3 CHEMBL256	IC50	5.22	5.22	5980.0	1
Cannabinoid receptor 1 CHEMBL218	IC50	5.21	5.21	6090.0	1
Mu-type opioid receptor CHEMBL233	IC50	5.18	5.18	6545.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	165.0	nM	6.78	Binding affinity against Na+ channels	11585444
Voltage-gated L-type calcium channel	IC50	=	284.0	nM	6.55	Binding affinity against L-type calcium channel verapamil site	11585444
Histamine H2 receptor	IC50	=	368.0	nM	6.43	Inhibition of histamine H2 receptor	11585444
D(1A) dopamine receptor	IC50	=	376.0	nM	6.42	Inhibition of human dopamine receptor D1	11585444
Adrenergic receptor alpha-1	IC50	=	417.0	nM	6.38	Inhibition of alpha-1 adrenergic receptor	11585444
5-hydroxytryptamine receptor 6	IC50	=	427.0	nM	6.37	Inhibition of human 5-hydroxytryptamine 6 receptor	11585444
Histamine H1 receptor	IC50	=	454.0	nM	6.34	Inhibition of histamine H1 receptor	11585444
D(1B) dopamine receptor	IC50	=	513.0	nM	6.29	Inhibition of human dopamine receptor D5	11585444
D(3) dopamine receptor	IC50	=	538.0	nM	6.27	Inhibition of human dopamine receptor D3	11585444
D(2) dopamine receptor	IC50	=	551.0	nM	6.26	Inhibition of human dopamine receptor D2	11585444
D(4) dopamine receptor	IC50	=	543.0	nM	6.26	Inhibition of human dopamine receptor D4.4	11585444
5-hydroxytryptamine receptor 2A	IC50	=	683.0	nM	6.17	Inhibition of human 5-hydroxytryptamine 2A receptor	11585444
Sodium-dependent dopamine transporter	IC50	=	781.0	nM	6.11	Inhibition of human dopamine transporter	11585444
5-hydroxytryptamine receptor 1A	IC50	=	985.0	nM	6.01	Inhibition of human 5-hydroxytryptamine 1A receptor	11585444
5-hydroxytryptamine receptor 7	IC50	=	998.0	nM	6.0	Inhibition of human 5-hydroxytryptamine 7 receptor	11585444
Sodium-dependent noradrenaline transporter	IC50	=	1140.0	nM	5.94	Binding affinity against norepinephrine transporter	11585444
Kappa-type opioid receptor	IC50	=	1980.0	nM	5.7	Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli...	11585444
5-hydroxytryptamine receptor 2C	IC50	=	2760.0	nM	5.56	Inhibition of human 5-hydroxytryptamine 2C receptor	11585444
5-hydroxytryptamine receptor 1B	IC50	=	3580.0	nM	5.45	Binding affinity against 5-hydroxytryptamine 1B receptor	11585444
Vasopressin V1a receptor	IC50	=	3650.0	nM	5.44	Inhibition of human V1A vasopressin receptor	11585444

Literature References

PubMed	DOI	Target Context	# Activities
11585444	10.1021/jm010878g	D(4) dopamine receptor	1
11585444	10.1021/jm010878g	Unchecked	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 6	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 2C	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 2A	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 1B	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	Sodium-dependent dopamine transporter	1
11585444	10.1021/jm010878g	D(1B) dopamine receptor	1
11585444	10.1021/jm010878g	Mu-type opioid receptor	1
11585444	10.1021/jm010878g	D(3) dopamine receptor	1
11585444	10.1021/jm010878g	D(2) dopamine receptor	1
11585444	10.1021/jm010878g	D(1A) dopamine receptor	1
11585444	10.1021/jm010878g	Cannabinoid receptor 1	1
11585444	10.1021/jm010878g	Sodium-dependent noradrenaline transporter	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

Data from ChEMBL 36 via Core Engine