Compound Detail

CHEMBL70973

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCS(=O)(=O)c1ccccc1NCC1=NCCN1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL70973
Phase	Preclinical
Structure Type	MOL
InChI Key	ZZCOHDYKTIEHEF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

267.4

MW (Da)

0.89

ALogP

HBA

HBD

70.6

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.04

EC50 2 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	EC50	6.62	6.62	239.9	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.04	6.04	912.0	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	5.92	5.92	1202.3	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.88	5.88	1318.3	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	5.65	5.65	2238.7	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.6	5.6	2511.9	1
Alpha-2C adrenergic receptor CHEMBL1916	EC50	5.3	5.3	5011.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	EC50	=	239.88	nM	6.62	Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr...	12014961
Alpha-1B adrenergic receptor	Ki	=	912.01	nM	6.04	Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding...	12014961
Alpha-1A adrenergic receptor	Ki	=	1202.26	nM	5.92	Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni...	12014961
Alpha-2A adrenergic receptor	Ki	=	1318.26	nM	5.88	Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding...	12014961
Alpha-1D adrenergic receptor	Ki	=	2238.72	nM	5.65	Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding...	12014961
Alpha-2C adrenergic receptor	Ki	=	2511.89	nM	5.6	Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding...	12014961
Alpha-2C adrenergic receptor	EC50	=	5011.87	nM	5.3	Agonist potency at Alpha-2C adrenergic receptor expressed in CHO cells	12014961

PubMed	DOI	Target Context	# Activities
12014961	10.1021/jm000542r	Alpha-1A adrenergic receptor	3
12014961	10.1021/jm000542r	Alpha-1B adrenergic receptor	3
12014961	10.1021/jm000542r	Alpha-1D adrenergic receptor	3
12014961	10.1021/jm000542r	Alpha-2A adrenergic receptor	3
12014961	10.1021/jm000542r	Alpha-2C adrenergic receptor	3
12014961	10.1021/jm000542r	Alpha-2B adrenergic receptor	1

Data from ChEMBL 36 via Core Engine