Compound Detail

CHEMBL2181169

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CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181169
Phase	Preclinical
Structure Type	MOL
InChI Key	UWMNAFXETUEZJZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.4

MW (Da)

5.49

ALogP

HBA

HBD

25.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 4 CHEMBL1875	Ki	8.92	8.92	1.2	1
5-hydroxytryptamine receptor 4 CHEMBL5017	Ki	7.87	7.87	13.5	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.82	6.82	153.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.79	6.79	162.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.11	6.11	772.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.99	5.99	1019.0	1
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	5.88	5.88	1314.0	1
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	5.24	5.24	5805.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 4	Ki	=	1.2	nM	8.92	Displacement of radioligand from human 5HT4R by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 4	Ki	=	13.5	nM	7.87	Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes	23102207
5-hydroxytryptamine receptor 7	Ki	=	153.0	nM	6.82	Binding affinity to human 5HT7 by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 2B	Ki	=	162.0	nM	6.79	Binding affinity to human 5HT2B by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 2C	Ki	=	772.0	nM	6.11	Binding affinity to human 5HT2C by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 2A	Ki	=	1019.0	nM	5.99	Binding affinity to human 5HT2A by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 3A	Ki	=	1314.0	nM	5.88	Binding affinity to human 5HT3 by Cerep protocol based assay	23102207
5-hydroxytryptamine receptor 5A	Ki	=	5805.0	nM	5.24	Binding affinity to human 5HT5A 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 6	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 1E	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 1D	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 5A	1
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 3A	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
23102207	10.1021/jm300943r	5-hydroxytryptamine receptor 7	1

Data from ChEMBL 36 via Core Engine