Compound Detail

CHEMBL105261

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CCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL105261
Phase	Preclinical
Structure Type	MOL
InChI Key	ORJIHHLJBCQRBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

286.4

MW (Da)

2.72

ALogP

HBA

HBD

61.0

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H22N4O
MW	286.38
Aromatic Rings	2
Heavy Atoms	21
NP-Likeness	-1.09

Activity Summary

Ki 10 meas. best 8.26

EC50 1 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1F CHEMBL1805	Ki	8.26	8.26	5.5	2
5-hydroxytryptamine receptor 1F CHEMBL1805	EC50	7.5	7.5	32.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.51	6.51	310.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.14	6.14	720.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.14	6.14	730.0	1
5-hydroxytryptamine receptor 1E CHEMBL2182	Ki	6.11	6.11	770.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.0	6.0	1000.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	5.95	5.95	1120.0	1
5-hydroxytryptamine receptor 4 CHEMBL1875	Ki	5.62	5.62	2400.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.47	5.47	3400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1F	Ki	=	5.5	nM	8.26	In vitro binding affinity was determined by radioligand binding assay using cell...	12825944
5-hydroxytryptamine receptor 1F	Ki	=	5.5	nM	8.26	Binding affinity to 5-HT1F (unknown origin) assessed as inhibition constant	35939391
5-hydroxytryptamine receptor 1F	EC50	=	32.0	nM	7.5	In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in...	12825944
5-hydroxytryptamine receptor 2C	Ki	=	310.0	nM	6.51	In vitro binding affinity by radioligand binding assay using cell line expressin...	12825944
5-hydroxytryptamine receptor 1B	Ki	=	720.0	nM	6.14	In vitro binding affinity by radioligand binding assay using cell line expressin...	12825944
5-hydroxytryptamine receptor 1D	Ki	=	730.0	nM	6.14	In vitro binding affinity by radioligand binding assay using cell line expressin...	12825944
5-hydroxytryptamine receptor 1E	Ki	=	770.0	nM	6.11	In vitro binding affinity by radioligand binding assay using cell line expressin...	12825944
5-hydroxytryptamine receptor 1A	Ki	=	1000.0	nM	6.0	In vitro binding affinity by radioligand binding assay using cell line expressin...	12825944
5-hydroxytryptamine receptor 6	Ki	=	1120.0	nM	5.95	In vitro binding affinity by radioligand binding assay using cell line expressin...	12825944
5-hydroxytryptamine receptor 4	Ki	=	2400.0	nM	5.62	In vitro binding affinity by radioligand binding assay using cell line expressin...	12825944
5-hydroxytryptamine receptor 2A	Ki	=	3400.0	nM	5.47	In vitro binding affinity by radioligand binding assay using cell line expressin...	12825944

Literature References

PubMed	DOI	Target Context	# Activities
12825944	10.1021/jm030020m	5-hydroxytryptamine receptor 1F	3
12825944	10.1021/jm030020m	Oryctolagus cuniculus	2
12825944	10.1021/jm030020m	Cavia porcellus	2
12825944	10.1021/jm030020m	5-hydroxytryptamine receptor 4	1
35939391	10.1021/acs.jmedchem.2c00633	5-hydroxytryptamine receptor 5A	1
35939391	10.1021/acs.jmedchem.2c00633	5-hydroxytryptamine receptor 1D	1
35939391	10.1021/acs.jmedchem.2c00633	5-hydroxytryptamine receptor 1B	1
35939391	10.1021/acs.jmedchem.2c00633	5-hydroxytryptamine receptor 1A	1
35939391	10.1021/acs.jmedchem.2c00633	5-hydroxytryptamine receptor 2B	1
35939391	10.1021/acs.jmedchem.2c00633	5-hydroxytryptamine receptor 1F	1
35939391	10.1021/acs.jmedchem.2c00633	5-hydroxytryptamine receptor 7	1
35939391	10.1021/acs.jmedchem.2c00633	5-hydroxytryptamine receptor 2C	1
12825944	10.1021/jm030020m	5-hydroxytryptamine receptor 7	1
12825944	10.1021/jm030020m	5-hydroxytryptamine receptor 6	1
12825944	10.1021/jm030020m	5-hydroxytryptamine receptor 2C	1
12825944	10.1021/jm030020m	5-hydroxytryptamine receptor 2B	1
12825944	10.1021/jm030020m	5-hydroxytryptamine receptor 2A	1
12825944	10.1021/jm030020m	5-hydroxytryptamine receptor 1E	1
12825944	10.1021/jm030020m	5-hydroxytryptamine receptor 1D	1
12825944	10.1021/jm030020m	5-hydroxytryptamine receptor 1B	1

Data from ChEMBL 36 via Core Engine