Compound Detail

CHEMBL439346

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COc1ccc2ccccc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL439346
Phase	Preclinical
Structure Type	MOL
InChI Key	JQLOQIYDEYNBTQ-UNTBIKODSA-N
Parent Compound	CHEMBL1185884
Active Moiety	CHEMBL1185884

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.4

MW (Da)

3.66

ALogP

HBA

HBD

49.0

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 8.0

Ki 4 meas. best 8.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	Ki	8.34	8.34	4.6	1
Alpha-1D adrenergic receptor CHEMBL326	Kd	8.0	8.0	10.0	1
Alpha-1B adrenergic receptor CHEMBL315	Kd	7.83	7.83	14.8	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.65	7.65	22.4	1
Alpha-1A adrenergic receptor CHEMBL319	Kd	7.23	7.23	58.9	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.17	7.17	67.6	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.07	7.07	85.1	1
Alpha-2A adrenergic receptor CHEMBL327	Kd	6.2	6.2	631.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	4.571	nM	8.34	Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expr...	17125266
Alpha-1D adrenergic receptor	Kd	=	10.0	nM	8.0	Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline...	17125266
Alpha-1B adrenergic receptor	Kd	=	14.79	nM	7.83	Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine...	17125266
Alpha-1D adrenergic receptor	Ki	=	22.39	nM	7.65	Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expr...	17125266
Alpha-1A adrenergic receptor	Kd	=	58.88	nM	7.23	Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline...	17125266
5-hydroxytryptamine receptor 1A	Ki	=	67.61	nM	7.17	Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus	17125266
Alpha-1B adrenergic receptor	Ki	=	85.11	nM	7.07	Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expr...	17125266
Alpha-2A adrenergic receptor	Kd	=	630.96	nM	6.2	Activity at adrenergic alpha 2A receptor assessed as antagonism on 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
17125266	10.1021/jm060358r	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine