Compound Detail

CHEMBL317535

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CCOC(=O)c1[nH]c2ccccc2c1CCN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL317535
Phase	Preclinical
Structure Type	MOL
InChI Key	DHMRDBMKJIHQOM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

260.3

MW (Da)

2.45

ALogP

HBA

HBD

45.3

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H20N2O2
MW	260.34
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	-0.53

Activity Summary

Ki 12 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	7.7	7.7	20.0	2
D(2) dopamine receptor CHEMBL217	Ki	7.23	7.23	59.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.96	6.96	110.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	6.89	6.89	130.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.48	6.48	330.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.29	6.29	510.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.04	6.04	910.0	1
D(4) dopamine receptor CHEMBL219	Ki	5.8	5.8	1600.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	5.75	5.75	1800.0	1
5-hydroxytryptamine receptor 1F CHEMBL1805	Ki	5.7	5.7	2000.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	5.38	5.38	4200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 6	Ki	=	20.0	nM	7.7	Binding affinity towards human 5-hydroxytryptamine 6 receptor	12825922
5-hydroxytryptamine receptor 6	Ki	=	20.0	nM	7.7	Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 re...	11689074
D(2) dopamine receptor	Ki	=	59.0	nM	7.23	Binding affinity against dopamine receptor D2 using [3H]spiperone radioligand in...	11689074
D(3) dopamine receptor	Ki	=	110.0	nM	6.96	Binding affinity against dopamine receptor D3 in HEK 293 cells using [3H]spipero...	11689074
5-hydroxytryptamine receptor 2A	Ki	=	130.0	nM	6.89	Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane usi...	11689074
5-hydroxytryptamine receptor 1D	Ki	=	330.0	nM	6.48	Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]...	11689074
5-hydroxytryptamine receptor 7	Ki	=	510.0	nM	6.29	Binding affinity for 5-hydroxytryptamine 7 receptor human cloned receptors in CH...	11689074
5-hydroxytryptamine receptor 1B	Ki	=	910.0	nM	6.04	Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]...	11689074
D(4) dopamine receptor	Ki	=	1600.0	nM	5.8	Binding affinity against dopamine receptor D4 cloned in HEK 293 cells using [3H]...	11689074
5-hydroxytryptamine receptor 1A	Ki	=	1800.0	nM	5.75	Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was deter...	11689074
5-hydroxytryptamine receptor 1F	Ki	=	2000.0	nM	5.7	Binding affinity against 5-hydroxytryptamine 1F receptor in CHO cells using [3H]...	11689074
5-hydroxytryptamine receptor 1A	Ki	=	4200.0	nM	5.38	Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was de...	11689074

Literature References

PubMed	DOI	Target Context	# Activities
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 1A	2
12825922	10.1021/jm030030n	5-hydroxytryptamine receptor 6	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 6	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 1B	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 1D	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 1F	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 2A	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 7	1
11689074	10.1021/jm010943m	D(2) dopamine receptor	1
11689074	10.1021/jm010943m	D(3) dopamine receptor	1
11689074	10.1021/jm010943m	D(4) dopamine receptor	1

Data from ChEMBL 36 via Core Engine