ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1515
CHEMBL1515
Compound Name METHIMAZOLE
ChEMBL Synonyms FAVISTAN | METHIMAZOLE | THIAMAZOLE | TAPAZOLE
Max Phase 4 (Approved)
Trade Names TAPAZOLE | METHIMAZOLE | FAVISTAN
Molecular Formula C4H6N2S

Additional synonyms for CHEMBL1515 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C=CNC1=S
Standard InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
Standard InChI Key PMRYVIKBURPHAH-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • Open TG-GATEs
  • 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


CHEMBL1515

Molecule Features

CHEMBL1515 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Thyroid peroxidase inhibitor Thyroid peroxidase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
DermatomyositisD003882EFO:0000398dermatomyositis2ClinicalTrials
PolymyositisD017285EFO:0003063polymyositis2ClinicalTrials
GlioblastomaD005909EFO:0000519glioblastoma multiforme2ClinicalTrials
Graves OphthalmopathyD049970EFO:1001466Graves ophthalmopathy1ClinicalTrials

Clinical Data

ClinicalTrials.gov METHIMAZOLE
The Cochrane Collaboration METHIMAZOLE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
114.2 114.0252 1.08 0 20.72 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.37 - -.34 -.34 1 7 0.5

Structural Alerts

There are 4 structural alerts for CHEMBL1515. To view alerts please click here.

Compound Cross References

ATC H - SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
H03 - THYROID THERAPY
H03B - ANTITHYROID PREPARATIONS
H03BB - Sulfur-containing imidazole derivatives
H03BB52 - thiamazole, combinations

H - SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
H03 - THYROID THERAPY
H03B - ANTITHYROID PREPARATIONS
H03BB - Sulfur-containing imidazole derivatives
H03BB02 - thiamazole

ChemSpider ChemSpider:PMRYVIKBURPHAH-UHFFFAOYSA-N
DailyMed methimazole
PubChem SID: 11112158 SID: 144203892 SID: 144208539 SID: 144210850 SID: 170464856 SID: 57299280 SID: 8139973
Wikipedia Methimazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1515



Atlas methimazole
BindingDB 50241361
Brenda 90547 32678 42919 90546 1144 30541 104592
ChEBI 50673
ChemicalBook CB9220870
DrugBank DB00763
DrugCentral 1745
eMolecules 1971965 496094
EPA CompTox Dashboard DTXSID4020820
FDA SRS 554Z48XN5E
Guide to Pharmacology 6649
Human Metabolome Database HMDB0014901
IBM Patent System 818584FC39334DBAA5451E2D33CDF9E1 85616C1118EA86533487D3B4EC7D28D8
KEGG Ligand C07190
LINCS LSM-5646
Mcule MCULE-9902292741
MolPort MolPort-002-508-019 MolPort-000-563-838
NIH Clinical Collection SAM002548951
Nikkaji J1.400A
PDBe MMZ
PharmGKB PA450422
PubChem 1349907
PubChem: Thomson Pharma 15194357 15297082
Selleck Methimazole(Tapazole)
SureChEMBL SCHEMBL41647
ZINC ZINC000001187543

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