CARBIMAZOLE

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Search structure


Synonyms	Athyromazole Carbimazol henning Carbimazole NSC-758966 Neo-mercazole 20 Neo-mercazole 5
Status
Molecule Category	UNKNOWN
ATC	H03BB01
UNII	8KQ660G60G
EPA CompTox	DTXSID9022736


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

Structure


InChI Key	CFOYWRHIYXMDOT-UHFFFAOYSA-N
Smiles	CCOC(=O)n1ccn(C)c1=S
InChI	InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H10N2O2S
Molecular Weight	186.24
AlogP	1.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	36.16
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	12.0

Bioactivity

Mechanism of Action	Action	Reference
Thyroid peroxidase inhibitor	INHIBITOR	PubMed PubMed PubMed PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	10400	-	-	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	102

Assay Description	Organism	Bioactivity	Reference
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	Cricetulus griseus	114.43 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	Cricetulus griseus	101.81 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	1.57 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	5.31 %
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	0.05 %		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	0.05 %

Cross References

Resources	Reference
ChEBI	617099
ChEMBL	CHEMBL508102
DrugBank	DB00389
DrugCentral	497
FDA SRS	8KQ660G60G
Human Metabolome Database	HMDB0014533
KEGG	C07615
PharmGKB	PA164742970
PubChem	31072
SureChEMBL	SCHEMBL44211
ZINC	ZINC000000001091

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).