Compound Detail

CHEMBL317912

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Oc1cccc2c1CCCC2c1c[nH]cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL317912
Phase	Preclinical
Structure Type	MOL
InChI Key	URKMLGAUGBZDSY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

214.3

MW (Da)

2.58

ALogP

HBA

HBD

48.9

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-2B adrenergic receptor CHEMBL266	Ki	8.42	8.42	3.8	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	8.06	8.06	8.7	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	7.51	7.51	30.9	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	7.2	7.2	63.0	1
Alpha-1A adrenergic receptor CHEMBL4892	Ki	6.94	6.94	114.8	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.9	6.9	126.0	1
Alpha-1B adrenergic receptor CHEMBL3122	Ki	6.84	6.84	144.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-2B adrenergic receptor	Ki	=	3.802	nM	8.42	In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal l...	15163201
Alpha-2A adrenergic receptor	Ki	=	8.71	nM	8.06	In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in...	15163201
Alpha-1D adrenergic receptor	Ki	=	30.9	nM	7.51	In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r...	15163201
Adrenergic receptor alpha-2	Ki	=	63.0	nM	7.2	Displacement of [3H]rauwolscine from Alpha-2 adrenergic receptor of rat brain me...	9301663
Alpha-1A adrenergic receptor	Ki	=	114.82	nM	6.94	In vitro binding affinity towards alpha-1A adrenergic receptor of bovine clone i...	15163201
Adrenergic receptor alpha-1	Ki	=	126.0	nM	6.9	Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of rat brain memb...	9301663
Alpha-1B adrenergic receptor	Ki	=	144.54	nM	6.84	In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ...	15163201

PubMed	DOI	Target Context	# Activities
15163201	10.1021/jm030551a	Alpha-1A adrenergic receptor	2
15163201	10.1021/jm030551a	Alpha-1B adrenergic receptor	2
15163201	10.1021/jm030551a	Alpha-2A adrenergic receptor	2
15163201	10.1021/jm030551a	Unchecked	2
15163201	10.1021/jm030551a	Alpha-1D adrenergic receptor	1
15163201	10.1021/jm030551a	Alpha adrenergic receptor 1A and 1B	1
15163201	10.1021/jm030551a	Alpha adrenergic receptor 1A and 1D	1
15163201	10.1021/jm030551a	Alpha-2B adrenergic receptor	1
9301663	10.1021/jm960642q	Adrenergic receptor alpha-1	1
9301663	10.1021/jm960642q	Adrenergic receptor alpha-2	1
9301663	10.1021/jm960642q	Adrenergic receptor alpha	1

Data from ChEMBL 36 via Core Engine