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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1093
CHEMBL1093
Compound Name ARTICAINE
ChEMBL Synonyms HOE 045 | 40 045 | ULTRACAINE | SEPTANEST | Articaine | Septocaine | CARTICAINE | SEPTOCAINE | ARTICAINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names SEPTOCAINE | SEPTANEST | ULTRACAINE
Molecular Formula C13H20N2O3S

Additional synonyms for CHEMBL1093 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
Standard InChI InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(1 ...
Download InChI
Standard InChI Key QTGIAADRBBLJGA-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


CHEMBL1093

Molecule Features

CHEMBL1093 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium channel alpha subunit blocker Sodium channel alpha subunit DailyMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PulpitisD011671EFO:1001139pulpitis3ClinicalTrials

Clinical Data

ClinicalTrials.gov ARTICAINE
The Cochrane Collaboration ARTICAINE

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 CHEMBL1093. 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
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.574
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.285

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.277

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
284.4 284.1195 2.17 6 67.43 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.46 7.83 2.22 1.87 1 19 0.79

Structural Alerts

There are 2 structural alerts for CHEMBL1093. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01B - ANESTHETICS, LOCAL
N01BB - Amides
N01BB58 - articaine, combinations

N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01B - ANESTHETICS, LOCAL
N01BB - Amides
N01BB08 - articaine

ChemSpider ChemSpider:QTGIAADRBBLJGA-UHFFFAOYSA-N
DailyMed articaine hydrochloride
Wikipedia Articaine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1093



ACToR 23964-58-1
ChEBI 91834
ChemicalBook CB9115297
DrugBank DB09009
DrugCentral 3070
eMolecules 32272883
EPA CompTox Dashboard DTXSID7048536
IBM Patent System 18202270E37CB41EE757A61998BECDC3
LINCS LSM-1750
Mcule MCULE-1215719824
MolPort MolPort-005-932-639
Nikkaji J342.299B
PubChem 32170
PubChem: Thomson Pharma 14799829
SureChEMBL SCHEMBL26715

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