ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200862
CHEMBL1200862
Compound Name METYROSINE
ChEMBL Synonyms L-588357-0 | METYROSINE | MK-781 | METIROSINE | DEMSER
Max Phase 4 (Approved)
Trade Names DEMSER
Molecular Formula C10H13NO3

Additional synonyms for CHEMBL1200862 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@](N)(Cc1ccc(O)cc1)C(=O)O
Standard InChI InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5, ...
Download InChI
Standard InChI Key NHTGHBARYWONDQ-JTQLQIEISA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1200862

Molecule Features

CHEMBL1200862 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Tyrosine 3-hydroxylase inhibitor Tyrosine 3-hydroxylase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HypertensionD006973EFO:0000537hypertension4ATC
Psychotic DisordersD011618EFO:0005407psychosis2ClinicalTrials

Clinical Data

ClinicalTrials.gov METYROSINE
The Cochrane Collaboration METYROSINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1200862. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.951
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.883
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.869
CHEMBL236 Delta opioid receptor Homo sapiens 0.604
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.488
CHEMBL242 Estrogen receptor beta Homo sapiens 0.307



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.951
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.907
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.707
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.542
CHEMBL236 Delta opioid receptor Homo sapiens 0.517
CHEMBL242 Estrogen receptor beta Homo sapiens 0.418
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.278

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
195.2 195.0895 0.74 3 83.55 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.29 9.09 -.01 -2.52 1 14 0.66

Structural Alerts

There are 1 structural alerts for CHEMBL1200862. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C02 - ANTIHYPERTENSIVES
C02K - OTHER ANTIHYPERTENSIVES
C02KB - Tyrosine hydroxylase inhibitors
C02KB01 - metirosine

ChemSpider ChemSpider:NHTGHBARYWONDQ-JTQLQIEISA-N
DailyMed metyrosine
PubChem SID: 170465112 SID: 29215162 SID: 50106644 SID: 50106645 SID: 50106646 SID: 90341393
Wikipedia Metirosine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200862



ACToR 672-87-7
Brenda 33637 62197
ChEBI 6912
DrugBank DB00765
DrugCentral 1792
eMolecules 529216
EPA CompTox Dashboard DTXSID6023315
FDA SRS DOQ0J0TPF7
Guide to Pharmacology 6956
Human Metabolome Database HMDB0014903
IBM Patent System EA35989B0D3BB0CC969D3A58F4426C16
KEGG Ligand C07921
Mcule MCULE-5340647798 MCULE-4720986345
Metabolights MTBLC6912
MolPort MolPort-001-792-900
Nikkaji J9.465J
PharmGKB PA450487
PubChem 6918925 441350
PubChem: Thomson Pharma 15171600 15219928
SureChEMBL SCHEMBL50398
ZINC ZINC000000000693

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NHTGHBARYWONDQ-JTQLQIEISA-N spacer
spacer