Compound Detail

CHEMBL383938

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COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)CCCC2.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL383938
Phase	Preclinical
Structure Type	MOL
InChI Key	KGWXTAUOHMLWSB-LMOVPXPDSA-N
Parent Compound	CHEMBL1185017
Active Moiety	CHEMBL1185017

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.5

MW (Da)

3.38

ALogP

HBA

HBD

49.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.55

Kd 3 meas. best 8.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	Ki	8.55	8.55	2.8	1
Alpha-1D adrenergic receptor CHEMBL326	Kd	8.39	8.39	4.1	1
Alpha-1B adrenergic receptor CHEMBL315	Kd	8.35	8.35	4.5	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	8.07	8.07	8.5	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.84	7.84	14.4	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.72	7.72	19.1	1
Alpha-1A adrenergic receptor CHEMBL319	Kd	7.04	7.04	91.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	2.818	nM	8.55	Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expr...	17125266
Alpha-1D adrenergic receptor	Kd	=	4.074	nM	8.39	Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline...	17125266
Alpha-1B adrenergic receptor	Kd	=	4.467	nM	8.35	Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine...	17125266
5-hydroxytryptamine receptor 1A	Ki	=	8.511	nM	8.07	Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus	17125266
Alpha-1D adrenergic receptor	Ki	=	14.45	nM	7.84	Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expr...	17125266
Alpha-1B adrenergic receptor	Ki	=	19.05	nM	7.72	Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expr...	17125266
Alpha-1A adrenergic receptor	Kd	=	91.2	nM	7.04	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 adrenergic receptor 1A and 1B	1
17125266	10.1021/jm060358r	Alpha adrenergic receptor 1A and 1D	1

Data from ChEMBL 36 via Core Engine