Compound Detail

CHEMBL3415019

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COc1ccccc1N1CCN(CCCNC(=O)c2cn(C)c3ccccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3415019
Phase	Preclinical
Structure Type	MOL
InChI Key	ZAQWTEPNQWYHIK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

3.13

ALogP

HBA

HBD

49.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 8.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Kd	8.26	8.26	5.5	1
Alpha-1A adrenergic receptor CHEMBL319	Kd	7.28	7.28	52.5	1
Alpha-1B adrenergic receptor CHEMBL315	Kd	6.78	6.78	166.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Kd	=	5.495	nM	8.26	Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D rec...	25874333
Alpha-1A adrenergic receptor	Kd	=	52.48	nM	7.28	Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alph...	25874333
Alpha-1B adrenergic receptor	Kd	=	165.96	nM	6.78	Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor af...	25874333

PubMed	DOI	Target Context	# Activities
25874333	10.1016/j.ejmech.2015.04.005	Unchecked	3
25874333	10.1016/j.ejmech.2015.04.005	Alpha-1A adrenergic receptor	1
25874333	10.1016/j.ejmech.2015.04.005	Alpha-1B adrenergic receptor	1
25874333	10.1016/j.ejmech.2015.04.005	Alpha-1D adrenergic receptor	1

Data from ChEMBL 36 via Core Engine