Compound Detail

CHEMBL26421

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COC(=O)[C@H]1C[C@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]2C[C@@H]1O)OCO5

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL26421
Phase	Preclinical
Structure Type	MOL
InChI Key	HUSDORLWRICYQD-ZAZJUGBXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.4

MW (Da)

1.89

ALogP

HBA

HBD

68.2

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-2 CHEMBL2093864	Kd	6.55	6.095	281.8	2
Adrenergic receptor alpha-1 CHEMBL1907610	Kd	5.98	5.98	1047.1	1
Adrenergic receptor alpha-2 CHEMBL2095158	Kd	4.82	4.82	15135.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-2	Kd	=	281.84	nM	6.55	Antagonistic activity against adrenergic alpha-2 receptor in longitudinal muscle...	2886664
Adrenergic receptor alpha-1	Kd	=	1047.13	nM	5.98	Antagonistic activity against postsynaptic Alpha-1 adrenergic receptor in isolat...	2886664
Adrenergic receptor alpha-2	Kd	=	2290.87	nM	5.64	Antagonistic activity against presynaptic alpha-2 adrenergic receptor in isolate...	2886664
Adrenergic receptor alpha-2	Kd	=	15135.61	nM	4.82	Antagonistic activity against longitudinal muscle strip of the guinea pig ileum ...	2886664

PubMed	DOI	Target Context	# Activities
2886664	10.1021/jm00391a015	Adrenergic receptor alpha-2	3
2886664	10.1021/jm00391a015	Adrenergic receptor alpha-1	1
2886664	10.1021/jm00391a015	Adrenergic receptor alpha	1

Data from ChEMBL 36 via Core Engine