DEBRISOQUIN

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Search structure


Synonyms	Debrisoquine
Status
Molecule Category	Free-form
UNII	X31CDK040E
EPA CompTox	DTXSID7022885


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

Structure


InChI Key	JWPGJSVJDAJRLW-UHFFFAOYSA-N
Smiles	N=C(N)N1CCc2ccccc2C1
InChI	InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H13N3
Molecular Weight	175.24
AlogP	0.94
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	0.0
Polar Surface Area	53.11
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	13.0

Bioactivity

Mechanism of Action	Action	Reference
Norepinephrine transporter inhibitor	INHIBITOR	PubMed PubMed PubMed PubMed PubMed PubMed


Protein: Norepinephrine transporter Description: Sodium-dependent noradrenaline transporter Organism : Homo sapiens P23975 ENSG00000103546

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6	-	23800	-	-	-

Assay Description	Organism	Bioactivity	Reference
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	15.42 %
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	-0.09 %		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	-0.09 %

Cross References

Resources	Reference
ChEBI	34665
ChEMBL	CHEMBL169901
DrugBank	DB04840
DrugCentral	788
FDA SRS	X31CDK040E
Human Metabolome Database	HMDB0006543
KEGG	C13650
PharmGKB	PA452616
SureChEMBL	SCHEMBL309184
ZINC	ZINC000003594299

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).