CLENBUTEROL

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Search structure


Synonyms	Clenbuterol Clenbuterol hydrochloride Contraspasmin NAB 365 NSC-758633 Planipart Spiropent Spiropent mite
Status
Molecule Category	Free-form
ATC	R03AC14 R03CC13
UNII	XTZ6AXU7KN
EPA CompTox	DTXSID7022833


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	STJMRWALKKWQGH-UHFFFAOYSA-N
Smiles	CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
InChI	InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H18Cl2N2O
Molecular Weight	277.2
AlogP	3.0
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	58.28
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	17.0

Bioactivity

Mechanism of Action	Action	Reference
Beta-2 adrenergic receptor agonist	AGONIST	PubMed PubMed PubMed PubMed PubMed


Protein: Beta-2 adrenergic receptor Description: Beta-2 adrenergic receptor Organism : Homo sapiens P07550 ENSG00000169252

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor	13	1300	16	570	-

Assay Description	Organism	Bioactivity	Reference
Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)	None	36.0 nM
Displacement of [3H]CGP1217 from human recombinant adrenergic beta2 receptor transfected in insect Sf9 cells by scintillation counting	Homo sapiens	570.0 nM
Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as relaxation of carbachol-induced tissue contraction	Cavia porcellus	13.0 nM
DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol)	None	120.0 nM		DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol)	None	69.0 nM
DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)	None	41.0 nM		DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)	None	28.0 nM
Binding affinity to beta-2 adrenergic receptor (unknown origin) at 1 to 10000 nM	Homo sapiens	15.85 nM

Cross References

Resources	Reference
ChEBI	174690
ChEMBL	CHEMBL49080
DrugBank	DB01407
DrugCentral	673
FDA SRS	XTZ6AXU7KN
Human Metabolome Database	HMDB0015477
PharmGKB	PA164745640
PubChem	2783
SureChEMBL	SCHEMBL4722

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).