Compound Detail

CHEMBL215188

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COc1cccc(OC)c1OCCNC[C@H]1COc2cc3ccccc3cc2O1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL215188
Phase	Preclinical
Structure Type	MOL
InChI Key	FVVZSOKZMFBYMX-FERBBOLQSA-N
Parent Compound	CHEMBL1182152
Active Moiety	CHEMBL1182152

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.5

MW (Da)

3.67

ALogP

HBA

HBD

58.2

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.47

Kd 3 meas. best 6.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.47	7.47	33.9	1
Alpha-1D adrenergic receptor CHEMBL326	Kd	6.74	6.74	182.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.46	6.46	346.7	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	6.38	6.38	416.9	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.05	6.05	891.2	1
Alpha-1B adrenergic receptor CHEMBL315	Kd	5.61	5.61	2454.7	1
Alpha-1A adrenergic receptor CHEMBL319	Kd	5.46	5.46	3467.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	33.88	nM	7.47	Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expr...	17125266
Alpha-1D adrenergic receptor	Kd	=	181.97	nM	6.74	Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline...	17125266
5-hydroxytryptamine receptor 1A	Ki	=	346.74	nM	6.46	Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus	17125266
Alpha-1D adrenergic receptor	Ki	=	416.87	nM	6.38	Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expr...	17125266
Alpha-1B adrenergic receptor	Ki	=	891.25	nM	6.05	Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expr...	17125266
Alpha-1B adrenergic receptor	Kd	=	2454.71	nM	5.61	Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine...	17125266
Alpha-1A adrenergic receptor	Kd	=	3467.37	nM	5.46	Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline...	17125266

PubMed	DOI	Target Context	# Activities
17125266	10.1021/jm060358r	Alpha-1A adrenergic receptor	2
17125266	10.1021/jm060358r	Alpha-1B adrenergic receptor	2
17125266	10.1021/jm060358r	Alpha-1D adrenergic receptor	2
17125266	10.1021/jm060358r	5-hydroxytryptamine receptor 1A	1
17125266	10.1021/jm060358r	Alpha adrenergic receptor (1a and 1d)	1
17125266	10.1021/jm060358r	Adrenergic receptors; alpha-1 A & B	1
17125266	10.1021/jm060358r	Unchecked	1
17125266	10.1021/jm060358r	Alpha-2A adrenergic receptor	1
17125266	10.1021/jm060358r	Alpha adrenergic receptor 1A and 1B	1
17125266	10.1021/jm060358r	Alpha adrenergic receptor 1A and 1D	1

Data from ChEMBL 36 via Core Engine