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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1256
CHEMBL1256
Compound Name ISOFLURANE
ChEMBL Synonyms ISOFLURANE | FORANE | AErrane | COMPOUND 469
Max Phase 4 (Approved)
Trade Names FORANE | Isoflurane | AErrane
Molecular Formula C3H2ClF5O

Additional synonyms for CHEMBL1256 found using NCI Chemical Identifier Resolver

Compound Representations

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


CHEMBL1256

Molecule Features

CHEMBL1256 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 allosteric modulator GABA-A receptor; anion channel PubMed PubMed PubMed
Glycine receptor (alpha-1/beta) positive modulator Glycine receptor (alpha-1/beta) 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HERNIA, INGUINALD006552HP:0000023INGUINAL HERNIA3ClinicalTrials
OPIOID-RELATED DISORDERSD009293EFO:0005611OPIOID DEPENDENCE2ClinicalTrials

Clinical Data

ClinicalTrials.gov ISOFLURANE
The Cochrane Collaboration ISOFLURANE

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 CHEMBL1256. 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
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.693
CHEMBL4649 Corticotropin releasing factor receptor 1 Rattus norvegicus 0.414
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.377
CHEMBL3590 Hormone sensitive lipase Homo sapiens 0.358
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.296
CHEMBL1871 Androgen Receptor Homo sapiens 0.234
CHEMBL5262 Glucose-dependent insulinotropic receptor Rattus norvegicus 0.222
CHEMBL4204 MAP kinase signal-integrating kinase 2 Homo sapiens 0.216
CHEMBL2366461 Cytochrome b6-f complex subunit 4 Spinacia oleracea 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1163116 Cholesteryl ester transfer protein Oryctolagus cuniculus 0.992
CHEMBL2366461 Cytochrome b6-f complex subunit 4 Spinacia oleracea 0.503
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.419
CHEMBL4649 Corticotropin releasing factor receptor 1 Rattus norvegicus 0.411
CHEMBL6069 Pantothenate synthetase Mycobacterium tuberculosis 0.410
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.325
CHEMBL3590 Hormone sensitive lipase Homo sapiens 0.312
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.252
CHEMBL5262 Glucose-dependent insulinotropic receptor Rattus norvegicus 0.234

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
184.5 183.9714 2.53 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
- - 2.12 2.12 0 10 0.48

Structural Alerts

There are 8 structural alerts for CHEMBL1256. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01A - ANESTHETICS, GENERAL
N01AB - Halogenated hydrocarbons
N01AB06 - isoflurane

ChemSpider ChemSpider:PIWKPBJCKXDKJR-UHFFFAOYSA-N
DailyMed isoflurane
PubChem SID: 144206238 SID: 144208029 SID: 50125772
Wikipedia Isoflurane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1256



ACToR 26675-46-7
Atlas isoflurane
Brenda 93721
ChEBI 6015
DrugBank DB00753
DrugCentral 1493
eMolecules 891348
EPA CompTox Dashboard DTXSID3020752
Guide to Pharmacology 2505
Human Metabolome Database HMDB0014891
IBM Patent System 33CE4B0078B35DE04DFEE2672EE9D579
KEGG Ligand C07518
Mcule MCULE-2586244040
Nikkaji J2.770G
PharmGKB PA450106
PubChem 3763
PubChem: Thomson Pharma 15195236
SureChEMBL SCHEMBL1532

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