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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL681
CHEMBL681
Compound Name ETOMIDATE
ChEMBL Synonyms ETOMIDATE | AMIDATE
Max Phase 4 (Approved)
Trade Names Etomidate | AMIDATE
Molecular Formula C14H16N2O2

Additional synonyms for CHEMBL681 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1cncn1[C@H](C)c2ccccc2
Standard InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7 ...
Download InChI
Standard InChI Key NPUKDXXFDDZOKR-LLVKDONJSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL681

Molecule Features

CHEMBL681 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HYPERTENSIOND006973EFO:0000537HYPERTENSION3ClinicalTrials

Clinical Data

ClinicalTrials.gov ETOMIDATE
The Cochrane Collaboration ETOMIDATE

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 CHEMBL681. 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
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.933
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.258
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.204

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.908
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.474
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.459
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.449

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
244.3 244.1212 2.38 5 44.12 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.23 3.05 3.05 2 18 0.76

Structural Alerts

There are 1 structural alerts for CHEMBL681. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01A - ANESTHETICS, GENERAL
N01AX - Other general anesthetics
N01AX07 - etomidate

ChemSpider ChemSpider:NPUKDXXFDDZOKR-LLVKDONJSA-N
DailyMed etomidate
PubChem SID: 11114097

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL681



BindingDB 50125935
ChEBI 4910
DrugBank DB00292
DrugCentral 1109
eMolecules 6842894
FDA SRS Z22628B598
Guide to Pharmacology 5463
Human Metabolome Database HMDB14437
IBM Patent System 5CD814354B35881E43E65E5DA525C7F5
LINCS LSM-37126
Mcule MCULE-1817647743
MolPort MolPort-003-983-475
NIH Clinical Collection SAM001247074
Nikkaji J17.549H
PharmGKB PA164743987
PubChem 667484
PubChem: Drugs of the Future 12013395
PubChem: Thomson Pharma 14749667
SureChEMBL SCHEMBL39487
ZINC ZINC000000001408

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