TULOBUTEROL

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Search structure


Synonyms	Atenos Berachin Brelomax Bremax Chlibamol Hokunalin Lobuterol NSC-758643 Respacal Tulobuterol Tulobuterol hcl Tulobuterol hydrochloride
Status
Molecule Category	Free-form
ATC	R03AC11 R03CC11
UNII	591I9SU0F7
EPA CompTox	DTXSID7048457


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

Structure


InChI Key	YREYLAVBNPACJM-UHFFFAOYSA-N
Smiles	CC(C)(C)NCC(O)c1ccccc1Cl
InChI	InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H18ClNO
Molecular Weight	227.74
AlogP	2.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	32.26
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	15.0

Bioactivity

Mechanism of Action	Action	Reference
Beta-2 adrenergic receptor agonist	AGONIST	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	-	-	130	-	-

Assay Description	Organism	Bioactivity	Reference
Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)	None	130.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-5.59 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.32 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.32 %

Cross References

Resources	Reference
ChEBI	93856
ChEMBL	CHEMBL1159717
DrugBank	DB12248
DrugCentral	2782
FDA SRS	591I9SU0F7
PubChem	5606
SureChEMBL	SCHEMBL122692

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).