CARBIDOPA

/static/temp/default.svg

Search structure


Trade Names	CARBIDOPA LODOSYN
Synonyms	Carbidopa Carbidopa anhydrous Carbidopa hydrate Carbidopa monohydrate Carbidopum monohydrate Lodosyn MK-486 NSC-751137 NSC-758190
Status
Molecule Category	Mixture
UNII	MNX7R8C5VO


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

Structure


InChI Key	TZFNLOMSOLWIDK-JTQLQIEISA-N
Smiles	C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O
InChI	InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H14N2O4
Molecular Weight	226.23
AlogP	-0.05
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	115.81
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	16.0

Bioactivity

Mechanism of Action	Action	Reference
DOPA decarboxylase inhibitor	INHIBITOR	PubMed DailyMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Epigenetic regulator Eraser Lysine demethylase Jumonji domain-containing	-	-	-	1980	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	113

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	134.52 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	Cricetulus griseus	113.15 %
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	4.56 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	96.46 %
MERS 3CL-Pro protease inhibition percentage at 10 µM by FRET kind of response from peptide substrate	Middle East respiratory syndrome	0.0 %
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	-0.16 %		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	-0.16 %

Cross References

Resources	Reference
ChEBI	3395
ChEMBL	CHEMBL1200748
FDA SRS	MNX7R8C5VO
SureChEMBL	SCHEMBL1217887
ChEBI	39585
ChEMBL	CHEMBL1201236
DrugBank	DB00190
DrugCentral	496
FDA SRS	KR87B45RGH
Human Metabolome Database	HMDB0014336
Guide to Pharmacology	5159
PDB	142
PharmGKB	PA448794
SureChEMBL	SCHEMBL35084
ZINC	ZINC000019168887

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).