Compound Detail

CHEMBL2181188

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CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181188
Phase	Preclinical
Structure Type	MOL
InChI Key	GGQFEMQQQLOYIH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.9

MW (Da)

5.54

ALogP

HBA

HBD

25.4

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 8.3

EC50 1 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 4 CHEMBL1875	Ki	8.3	8.3	5.0	1
5-hydroxytryptamine receptor 4 CHEMBL5017	Ki	7.66	7.66	21.9	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.01	7.01	98.0	1
5-hydroxytryptamine receptor 4 CHEMBL1875	EC50	6.6	6.6	251.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.14	6.14	729.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.75	5.75	1780.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.72	5.72	1914.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	5.63	5.63	2360.0	1
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	5.61	5.61	2470.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	5.2	5.2	6256.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	5.05	5.05	8836.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 4	Ki	=	5.0	nM	8.3	Displacement of [3H]GR113808 from human recombinant 5HT4R expressed in HEK293T c...	23102207
5-hydroxytryptamine receptor 4	Ki	=	21.9	nM	7.66	Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes	23102207
5-hydroxytryptamine receptor 2B	Ki	=	98.0	nM	7.01	Binding affinity to human 5HT2B by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 4	EC50	=	251.0	nM	6.6	Inverse agonist activity at human recombinant 5HT4R expressed in HEK293T cells a...	23102207
5-hydroxytryptamine receptor 2C	Ki	=	729.0	nM	6.14	Binding affinity to human 5HT2C by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 2A	Ki	=	1780.0	nM	5.75	Binding affinity to human 5HT2A by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 7	Ki	=	1914.0	nM	5.72	Binding affinity to human 5HT7 by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 1D	Ki	=	2360.0	nM	5.63	Binding affinity to human 5HT1D by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 3A	Ki	=	2470.0	nM	5.61	Binding affinity to human 5HT3 by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 6	Ki	=	6256.0	nM	5.2	Binding affinity to human 5HT6 by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 1A	Ki	=	8836.0	nM	5.05	Binding affinity to human 5HT1A by Cerep protocol based assay	23102207

PubMed	DOI	Target Context	# Activities
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 4	6
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 5A	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 1E	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 1B	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 1A	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 6	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 3A	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 1D	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 7	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 2A	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 2C	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 2B	1

Data from ChEMBL 36 via Core Engine