Compound Detail

CHEMBL385371

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COc1ccc2ccccc2c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL385371
Phase	Preclinical
Structure Type	MOL
InChI Key	BXAUNYRCMJYSAD-BOXHHOBZSA-N
Parent Compound	CHEMBL1185036
Active Moiety	CHEMBL1185036

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

4.54

ALogP

HBA

HBD

49.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.18

Kd 3 meas. best 7.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL319	Kd	7.98	7.675	10.5	2
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.18	7.18	66.1	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	6.83	6.83	147.9	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.43	6.43	371.5	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	5.77	5.77	1698.2	1
Alpha-1D adrenergic receptor CHEMBL326	Kd	5.59	5.59	2570.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Kd	=	10.47	nM	7.98	Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline...	17125266
Alpha-1A adrenergic receptor	Kd	=	42.66	nM	7.37	Activity at adrenergic alpha 1A receptor assessed as antagonsim of noradrenaline...	17125266
Alpha-1A adrenergic receptor	Ki	=	66.07	nM	7.18	Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expr...	17125266
Alpha-1D adrenergic receptor	Ki	=	147.91	nM	6.83	Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expr...	17125266
Alpha-1B adrenergic receptor	Ki	=	371.54	nM	6.43	Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expr...	17125266
5-hydroxytryptamine receptor 1A	Ki	=	1698.24	nM	5.77	Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus	17125266
Alpha-1D adrenergic receptor	Kd	=	2570.4	nM	5.59	Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline...	17125266

PubMed	DOI	Target Context	# Activities
17125266	10.1021/jm060358r	Alpha-1A adrenergic receptor	3
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	Unchecked	1
17125266	10.1021/jm060358r	Adrenergic receptors; alpha-1 A & B	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