Compound Detail

CHEMBL72441

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CSc1ccc(C)cc1NCC1=NCCN1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL72441
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVVQFUFKMNLNCB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

235.4

MW (Da)

2.13

ALogP

HBA

HBD

36.4

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.76

EC50 5 meas. best 9.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	EC50	9.96	9.96	0.1	1
Alpha-1B adrenergic receptor CHEMBL232	EC50	9.38	9.38	0.4	1
Alpha-1D adrenergic receptor CHEMBL223	EC50	9.04	9.04	0.9	1
Alpha-2C adrenergic receptor CHEMBL1916	EC50	8.05	8.05	8.9	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.76	7.76	17.4	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.68	7.68	20.9	1
Alpha-2A adrenergic receptor CHEMBL1867	EC50	7.6	7.6	25.1	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	7.2	7.2	63.1	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.91	6.91	123.0	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.7	6.7	199.5	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	6.01	6.01	977.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	EC50	=	0.1096	nM	9.96	Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr...	12014961
Alpha-1B adrenergic receptor	EC50	=	0.4169	nM	9.38	Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts	12014961
Alpha-1D adrenergic receptor	EC50	=	0.912	nM	9.04	Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts exp...	12014961
Alpha-2C adrenergic receptor	EC50	=	8.913	nM	8.05	Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing ...	12014961
Alpha-1D adrenergic receptor	Ki	=	17.38	nM	7.76	Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding...	12014961
Alpha-1A adrenergic receptor	Ki	=	20.89	nM	7.68	Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni...	12014961
Alpha-2A adrenergic receptor	EC50	=	25.12	nM	7.6	Agonist potency at Alpha-2A stably expressed in CHO cells.	12014961
Alpha-2A adrenergic receptor	Ki	=	63.1	nM	7.2	Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding...	12014961
Alpha-1B adrenergic receptor	Ki	=	123.03	nM	6.91	Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding...	12014961
Alpha-2C adrenergic receptor	Ki	=	199.53	nM	6.7	Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding...	12014961
Alpha-2B adrenergic receptor	Ki	=	977.24	nM	6.01	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