Compound Detail

CHEMBL215151

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COc1cccc(-c2ccccc2)c1OCCNC[C@H]1COc2ccccc2O1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL215151
Phase	Preclinical
Structure Type	MOL
InChI Key	AFUDWLGGLABPSJ-FYZYNONXSA-N
Parent Compound	CHEMBL1182151
Active Moiety	CHEMBL1182151

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.5

MW (Da)

4.17

ALogP

HBA

HBD

49.0

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.92

Kd 3 meas. best 8.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Kd	8.99	8.99	1.0	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	8.92	8.92	1.2	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	8.47	8.47	3.4	1
Alpha-1A adrenergic receptor CHEMBL319	Kd	8.21	8.21	6.2	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	8.16	8.16	6.9	1
Alpha-1B adrenergic receptor CHEMBL315	Kd	8.12	8.12	7.6	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.75	7.75	17.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Kd	=	1.023	nM	8.99	Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline...	17125266
Alpha-1A adrenergic receptor	Ki	=	1.202	nM	8.92	Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expr...	17125266
Alpha-1D adrenergic receptor	Ki	=	3.388	nM	8.47	Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expr...	17125266
Alpha-1A adrenergic receptor	Kd	=	6.166	nM	8.21	Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline...	17125266
5-hydroxytryptamine receptor 1A	Ki	=	6.918	nM	8.16	Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus	17125266
Alpha-1B adrenergic receptor	Kd	=	7.586	nM	8.12	Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine...	17125266
Alpha-1B adrenergic receptor	Ki	=	17.78	nM	7.75	Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expr...	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 adrenergic receptor 1A and 1B	1
17125266	10.1021/jm060358r	Alpha adrenergic receptor 1A and 1D	1
17125266	10.1021/jm060358r	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine