Compound Detail

CHEMBL4863868

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Cc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4863868
Phase	Preclinical
Structure Type	MOL
InChI Key	GEKVZXHRWKQTBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.4

MW (Da)

2.18

ALogP

HBA

HBD

44.0

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 7.54

IC50 2 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.54	7.54	28.8	2
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	6.13	6.13	744.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.05	6.05	892.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.02	6.02	955.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.98	5.98	1047.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	5.88	5.88	1323.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	IC50	5.76	5.76	1737.8	2
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	5.45	5.45	3585.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.37	5.37	4270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 7	Ki	=	29.0	nM	7.54	Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2...	34519505
5-hydroxytryptamine receptor 7	Ki	=	28.84	nM	7.54	Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2...	34519505
5-hydroxytryptamine receptor 3A	Ki	=	744.0	nM	6.13	Binding affinity to 5HT3 receptor (unknown origin)	34519505
5-hydroxytryptamine receptor 1D	Ki	=	892.0	nM	6.05	Binding affinity to 5HT1D receptor (unknown origin)	34519505
5-hydroxytryptamine receptor 1A	Ki	=	955.0	nM	6.02	Binding affinity to 5HT1A receptor (unknown origin)	34519505
5-hydroxytryptamine receptor 2B	Ki	=	1047.0	nM	5.98	Binding affinity to 5HT2B receptor (unknown origin)	34519505
5-hydroxytryptamine receptor 6	Ki	=	1323.0	nM	5.88	Binding affinity to 5HT6 receptor (unknown origin)	34519505
5-hydroxytryptamine receptor 7	IC50	=	1741.0	nM	5.76	Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a...	34519505
5-hydroxytryptamine receptor 7	IC50	=	1737.8	nM	5.76	Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a...	34519505
5-hydroxytryptamine receptor 1B	Ki	=	3585.0	nM	5.45	Binding affinity to 5HT1B receptor (unknown origin)	34519505
5-hydroxytryptamine receptor 2A	Ki	=	4270.0	nM	5.37	Binding affinity to 5HT2A receptor (unknown origin)	34519505

PubMed	DOI	Target Context	# Activities
34519505	10.1021/acs.jmedchem.1c01093	Unchecked	11
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 7	6
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 1A	1
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 1B	1
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 1D	1
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 1E	1
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 2A	1
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 2B	1
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 2C	1
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 3A	1
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 4	1
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 5A	1
34519505	10.1021/acs.jmedchem.1c01093	5-hydroxytryptamine receptor 6	1

Data from ChEMBL 36 via Core Engine