Compound Detail

CHEMBL9746

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Cc1ccccc1N1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL9746
Phase	Preclinical
Structure Type	MOL
InChI Key	WICKLEOONJPMEQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

176.3

MW (Da)

1.40

ALogP

HBA

HBD

15.3

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.56

IC50 2 meas. best 4.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.56	7.56	27.4	1
5-hydroxytryptamine receptor 1B CHEMBL3459	Ki	7.35	7.35	44.6	1
Serotonin 1 (5-HT1) receptor CHEMBL2095159	Ki	7.21	7.21	62.4	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.97	6.97	108.0	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	Ki	6.25	6.25	558.0	1
Beta-1 adrenergic receptor CHEMBL213	IC50	4.85	4.85	14000.0	1
Beta-2 adrenergic receptor CHEMBL2289	IC50	4.54	4.54	29000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	27.4	nM	7.56	Binding affinity at rat 5-hydroxytryptamine 1A receptor by [3H]WB-4101 displacem...	2565400
5-hydroxytryptamine receptor 1B	Ki	=	44.6	nM	7.35	Binding affinity at rat 5-hydroxytryptamine 1B receptor by [3H]5-HT displacement...	2565400
Serotonin 1 (5-HT1) receptor	Ki	=	62.4	nM	7.21	Binding affinity determined in radioreceptor binding assay by using [3H]5-HT rad...	2565400
Adrenergic receptor alpha-1	Ki	=	108.0	nM	6.97	Binding affinity against rat Alpha-1 adrenergic receptor.	2565400
Serotonin 2 (5-HT2) receptor	Ki	=	558.0	nM	6.25	Binding affinity determined in radioreceptor binding assay by using [3H]ketanser...	2565400
Beta-1 adrenergic receptor	IC50	=	14000.0	nM	4.85	Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalpreno...	1347318
Beta-2 adrenergic receptor	IC50	=	29000.0	nM	4.54	Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalp...	1347318

PubMed	DOI	Target Context	# Activities
2565400	10.1021/jm00125a020	Rattus norvegicus	1
2565400	10.1021/jm00125a020	Adrenergic receptor alpha-1	1
2565400	10.1021/jm00125a020	D(1A) dopamine receptor	1
2565400	10.1021/jm00125a020	D(2) dopamine receptor	1
2565400	10.1021/jm00125a020	5-hydroxytryptamine receptor 1A	1
2565400	10.1021/jm00125a020	5-hydroxytryptamine receptor 1B	1
2565400	10.1021/jm00125a020	Serotonin 1 (5-HT1) receptor	1
2565400	10.1021/jm00125a020	Serotonin 2 (5-HT2) receptor	1
1347318	10.1021/jm00082a016	Beta-1 adrenergic receptor	1
1347318	10.1021/jm00082a016	Beta-2 adrenergic receptor	1

Data from ChEMBL 36 via Core Engine