Compound Detail

CHEMBL553276

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CC(C)Sc1ccccc1NCC1=NCCN1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL553276
Phase	Preclinical
Structure Type	MOL
InChI Key	QBOMVICVWJRPCM-UHFFFAOYSA-N
Parent Compound	CHEMBL1194763
Active Moiety	CHEMBL1194763

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

249.4

MW (Da)

2.60

ALogP

HBA

HBD

36.4

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.24

EC50 4 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	EC50	8.3	8.3	5.0	1
Alpha-2C adrenergic receptor CHEMBL1916	EC50	7.55	7.55	28.2	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.24	7.24	57.5	1
Alpha-1B adrenergic receptor CHEMBL232	EC50	7.21	7.21	61.7	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	7.09	7.09	81.3	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.78	6.78	166.0	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.77	6.77	169.8	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	6.65	6.65	223.9	1
Alpha-2A adrenergic receptor CHEMBL1867	EC50	6.38	6.38	416.9	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.63	5.63	2344.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	EC50	=	5.012	nM	8.3	Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr...	12014961
Alpha-2C adrenergic receptor	EC50	=	28.18	nM	7.55	Agonist potency at Alpha-2C adrenergic receptor expressed in CHO cells	12014961
Alpha-1A adrenergic receptor	Ki	=	57.54	nM	7.24	Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni...	12014961
Alpha-1B adrenergic receptor	EC50	=	61.66	nM	7.21	Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts	12014961
Alpha-2A adrenergic receptor	Ki	=	81.28	nM	7.09	Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding...	12014961
Alpha-2C adrenergic receptor	Ki	=	165.96	nM	6.78	Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding...	12014961
Alpha-1B adrenergic receptor	Ki	=	169.82	nM	6.77	Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding...	12014961
Alpha-1D adrenergic receptor	Ki	=	223.87	nM	6.65	Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding...	12014961
Alpha-2A adrenergic receptor	EC50	=	416.87	nM	6.38	Agonist potency at Alpha-2A adrenergic receptor expressed in CHO cells	12014961
Alpha-2B adrenergic receptor	Ki	=	2344.23	nM	5.63	Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding...	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