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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL931
CHEMBL931
Compound Name HALOTHANE
ChEMBL Synonyms FLUOTHANE | Rhidialothan | HALOTHANE
Max Phase 4 (Approved)
Trade Names HALOTHANE | FLUOTHANE | Rhidialothan
Molecular Formula C2HBrClF3

Additional synonyms for CHEMBL931 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)C(Cl)Br
Standard InChI InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H
Standard InChI Key BCQZXOMGPXTTIC-UHFFFAOYSA-N

Sources

  • British National Formulary
  • 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


CHEMBL931

Molecule Features

CHEMBL931 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
GABA-A receptor; anion channel positive allosteric modulator GABA-A receptor; anion channel PubMed PubMed PubMed
Glycine receptor (alpha-1/beta) positive modulator Glycine receptor (alpha-1/beta) PubMed PubMed PubMed
Potassium channel subfamily K member 10 opener Potassium channel subfamily K member 10 PubMed PubMed PubMed PubMed PubMed PubMed
Potassium channel subfamily K member 18 opener Potassium channel subfamily K member 18 PubMed PubMed PubMed PubMed PubMed PubMed
Potassium channel subfamily K member 2 opener Potassium channel subfamily K member 2 PubMed PubMed PubMed PubMed PubMed PubMed
Potassium channel subfamily K member 3 opener Potassium channel subfamily K member 3 PubMed PubMed PubMed PubMed PubMed PubMed
Potassium channel subfamily K member 9 opener Potassium channel subfamily K member 9 PubMed PubMed PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov HALOTHANE
The Cochrane Collaboration HALOTHANE

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 CHEMBL931. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1985 Glucagon receptor Homo sapiens 0.297

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
197.4 195.8902 2.51 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.33 2.33 0 7 0.52

Structural Alerts

There are 9 structural alerts for CHEMBL931. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01A - ANESTHETICS, GENERAL
N01AB - Halogenated hydrocarbons
N01AB01 - halothane

ChemSpider ChemSpider:BCQZXOMGPXTTIC-UHFFFAOYSA-N
PubChem SID: 144204584 SID: 144208048 SID: 170464645 SID: 17388981
Wikipedia Halothane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL931



ACToR 151-67-7
Atlas halothane
BindingDB 50112212
Brenda 15777
ChEBI 5615
DrugBank DB01159
DrugCentral 1356
eMolecules 484876
EPA CompTox Dashboard DTXSID4025371
Guide to Pharmacology 2401
Human Metabolome Database HMDB0015290
IBM Patent System D54A4D5E26679DEDF9D0227328EEFCC7
KEGG Ligand C07515
MolPort MolPort-001-772-004
Nikkaji J2.555K
NMRShiftDB 20209476
PharmGKB PA449845
PubChem 3562
PubChem: Thomson Pharma 15067445
SureChEMBL SCHEMBL25588

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