Compound Detail

CHEMBL126340

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CN(C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL126340
Phase	Preclinical
Structure Type	MOL
InChI Key	PBBGIYKMAVNTAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.6

MW (Da)

4.21

ALogP

HBA

HBD

59.4

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	8.52	8.52	3.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	8.18	8.18	6.6	1
D(3) dopamine receptor CHEMBL234	Ki	7.18	7.18	66.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	7.01	7.01	98.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.72	6.72	190.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.32	6.32	480.0	1
5-hydroxytryptamine receptor 1F CHEMBL1805	Ki	6.24	6.24	570.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.12	6.12	750.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.89	5.89	1300.0	1
5-hydroxytryptamine receptor 5A CHEMBL4655	Ki	5.8	5.8	1600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 6	Ki	=	3.0	nM	8.52	Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 re...	11689074
5-hydroxytryptamine receptor 2A	Ki	=	6.6	nM	8.18	Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane usi...	11689074
D(3) dopamine receptor	Ki	=	66.0	nM	7.18	Binding affinity against dopamine receptor D3 in HEK 293 cells using [3H]spipero...	11689074
5-hydroxytryptamine receptor 1D	Ki	=	98.0	nM	7.01	Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]...	11689074
5-hydroxytryptamine receptor 1B	Ki	=	190.0	nM	6.72	Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]...	11689074
5-hydroxytryptamine receptor 1A	Ki	=	480.0	nM	6.32	Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was deter...	11689074
5-hydroxytryptamine receptor 1F	Ki	=	570.0	nM	6.24	Binding affinity against 5-hydroxytryptamine 1F receptor in CHO cells using [3H]...	11689074
D(2) dopamine receptor	Ki	=	750.0	nM	6.12	Binding affinity against dopamine receptor D2 using [3H]spiperone radioligand in...	11689074
5-hydroxytryptamine receptor 7	Ki	=	1300.0	nM	5.89	Binding affinity for 5-hydroxytryptamine 7 receptor human cloned receptors in CH...	11689074
5-hydroxytryptamine receptor 5A	Ki	=	1600.0	nM	5.8	Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was de...	11689074

PubMed	DOI	Target Context	# Activities
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 6	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 1A	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 5A	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