Compound Detail

CHEMBL55528

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COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55528
Phase	Preclinical
Structure Type	MOL
InChI Key	UZRVBSAZMGMVTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.5

MW (Da)

2.39

ALogP

HBA

HBD

86.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL319	Ki	7.89	7.89	13.0	1
Adrenergic receptor alpha-2 CHEMBL2095158	Ki	7.26	7.26	55.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.51	6.51	308.0	1
Beta-2 adrenergic receptor CHEMBL210	Ki	5.93	5.93	1181.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	13.0	nM	7.89	Binding affinity for Alpha-1 adrenergic receptor measured by displacing [3H]praz...	1648138
Adrenergic receptor alpha-2	Ki	=	55.0	nM	7.26	Binding affinity towards Alpha-2 adrenergic receptor in human platelet membranes...	1648138
5-hydroxytryptamine receptor 1A	Ki	=	308.0	nM	6.51	Binding affinity for 5-hydroxytryptamine 1A receptor measured by displacing [3H]...	1648138
Beta-2 adrenergic receptor	Ki	=	1181.0	nM	5.93	Binding affinity towards Beta-2 adrenergic receptor in human peripheral mononucl...	1648138

PubMed	DOI	Target Context	# Activities
1648138	10.1021/jm00110a014	Alpha-1A adrenergic receptor	1
1648138	10.1021/jm00110a014	5-hydroxytryptamine receptor 1A	1
1648138	10.1021/jm00110a014	Adrenergic receptor alpha-2	1
1648138	10.1021/jm00110a014	Beta-2 adrenergic receptor	1

Data from ChEMBL 36 via Core Engine