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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1257
CHEMBL1257
Compound Name ENFLURANE
ChEMBL Synonyms ENFLURANE | Anesthetic Compound No. 347 | ETHRANE
Max Phase 4 (Approved)
Trade Names ETHRANE | ENFLURANE
Molecular Formula C3H2ClF5O

Additional synonyms for CHEMBL1257 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)OC(F)(F)C(F)Cl
Standard InChI InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
Standard InChI Key JPGQOUSTVILISH-UHFFFAOYSA-N

Sources

  • 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


CHEMBL1257

Molecule Features

CHEMBL1257 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:Prescription-only

Mechanism of Action

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

Clinical Data

ClinicalTrials.gov ENFLURANE
The Cochrane Collaboration ENFLURANE

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 CHEMBL1257. 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
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.481
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.463
CHEMBL4015 C-C chemokine receptor type 2 Homo sapiens 0.233

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.549
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.482
CHEMBL4296 Sodium channel protein type IX alpha subunit Homo sapiens 0.465
CHEMBL1163116 Cholesteryl ester transfer protein Oryctolagus cuniculus 0.416

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
184.5 183.9714 2.35 3 9.23 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.16 2.16 0 10 0.48

Structural Alerts

There are 7 structural alerts for CHEMBL1257. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01A - ANESTHETICS, GENERAL
N01AB - Halogenated hydrocarbons
N01AB04 - enflurane

ChemSpider ChemSpider:JPGQOUSTVILISH-UHFFFAOYSA-N
PubChem SID: 144207364 SID: 50112675
Wikipedia Enflurane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1257



ACToR 13838-16-9
Brenda 93320
ChEBI 4792
ChemicalBook CB1361418
DrugBank DB00228
DrugCentral 1009
eMolecules 890951
EPA CompTox Dashboard DTXSID1020562
Guide to Pharmacology 7175
Human Metabolome Database HMDB0014373
IBM Patent System C6E7ADE2FA2591BA2165E24D79CAB4A7
KEGG Ligand C07516
Mcule MCULE-8703579240
MolPort MolPort-001-773-112
Nikkaji J3.127E
PharmGKB PA449461
PubChem 3226
PubChem: Thomson Pharma 15017403
SureChEMBL SCHEMBL61712

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