Compound Detail

CHEMBL325516

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O=C(OCCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL325516
Phase	Preclinical
Structure Type	MOL
InChI Key	NEUFWHZAVWYYSZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

496.6

MW (Da)

6.01

ALogP

HBA

HBD

32.8

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	C29H31F3N2O2
MW	496.57
Aromatic Rings	3
Heavy Atoms	36
NP-Likeness	-0.79

Activity Summary

IC50 18 meas. best 6.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(4) dopamine receptor CHEMBL219	IC50	6.47	6.47	338.0	1
D(3) dopamine receptor CHEMBL234	IC50	6.34	6.34	456.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	IC50	6.14	6.14	726.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	5.97	5.97	1060.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	5.94	5.94	1140.0	1
Histamine H2 receptor CHEMBL1941	IC50	5.9	5.9	1250.0	1
Histamine H1 receptor CHEMBL231	IC50	5.89	5.89	1280.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	IC50	5.82	5.82	1530.0	1
D(1B) dopamine receptor CHEMBL1850	IC50	5.81	5.81	1550.0	1
Adrenergic receptor alpha-1 CHEMBL2094251	IC50	5.79	5.79	1640.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.78	5.78	1650.0	1
Unchecked CHEMBL612545	IC50	5.75	5.75	1800.0	1
D(2) dopamine receptor CHEMBL217	IC50	5.58	5.58	2620.0	1
Voltage-gated L-type calcium channel CHEMBL2095229	IC50	5.56	5.56	2730.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	IC50	5.46	5.46	3450.0	1
Mu-type opioid receptor CHEMBL233	IC50	5.4	5.4	4015.0	1
Adenosine receptor A3 CHEMBL256	IC50	5.38	5.38	4210.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.37	5.37	4230.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(4) dopamine receptor	IC50	=	338.0	nM	6.47	Inhibition of human dopamine receptor D4.4	11585444
D(3) dopamine receptor	IC50	=	456.0	nM	6.34	Inhibition of human dopamine receptor D3	11585444
5-hydroxytryptamine receptor 7	IC50	=	726.0	nM	6.14	Inhibition of human 5-hydroxytryptamine 7 receptor	11585444
5-hydroxytryptamine receptor 2A	IC50	=	1060.0	nM	5.97	Inhibition of human 5-hydroxytryptamine 2A receptor	11585444
5-hydroxytryptamine receptor 1A	IC50	=	1140.0	nM	5.94	Inhibition of human 5-hydroxytryptamine 1A receptor	11585444
Histamine H2 receptor	IC50	=	1250.0	nM	5.9	Inhibition of histamine H2 receptor	11585444
Histamine H1 receptor	IC50	=	1280.0	nM	5.89	Inhibition of histamine H1 receptor	11585444
5-hydroxytryptamine receptor 6	IC50	=	1530.0	nM	5.82	Inhibition of human 5-hydroxytryptamine 6 receptor	11585444
D(1B) dopamine receptor	IC50	=	1550.0	nM	5.81	Inhibition of human dopamine receptor D5	11585444
Adrenergic receptor alpha-1	IC50	=	1640.0	nM	5.79	Inhibition of alpha-1 adrenergic receptor	11585444
Sodium-dependent dopamine transporter	IC50	=	1650.0	nM	5.78	Inhibition of human dopamine transporter	11585444
Unchecked	IC50	=	1800.0	nM	5.75	Binding affinity against Na+ channels	11585444
D(2) dopamine receptor	IC50	=	2620.0	nM	5.58	Inhibition of human dopamine receptor D2	11585444
Voltage-gated L-type calcium channel	IC50	=	2730.0	nM	5.56	Binding affinity against L-type calcium channel verapamil site	11585444
5-hydroxytryptamine receptor 2C	IC50	=	3450.0	nM	5.46	Inhibition of human 5-hydroxytryptamine 2C receptor	11585444
Mu-type opioid receptor	IC50	=	4015.0	nM	5.4	Binding affinity against mu opiate receptor	11585444
Adenosine receptor A3	IC50	=	4210.0	nM	5.38	Inhibition of human adenosine A3 receptor	11585444
Kappa-type opioid receptor	IC50	=	4230.0	nM	5.37	Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli...	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 2C	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	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(2) dopamine receptor	1
11585444	10.1021/jm010878g	Adrenergic receptor alpha-1	1
11585444	10.1021/jm010878g	Adenosine receptor A3	1
11585444	10.1021/jm010878g	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine