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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL278172
CHEMBL278172
Compound Name BENZOCAINE
ChEMBL Synonyms TYROSOLVEN | NESTOSYL | DEQUACAINE | BURNEZE | CHILDREN'S CHLORASEPTIC | MEDILAVE | LANACANE | TYROZETS | BABY ANBESOL | AMERICAINE | ANTHISAN PLUS | BENZOCAINE | AEZODENT | ETHYL AMINOBENZOATE | ORAJEL
Max Phase 4 (Approved)
Trade Names AEZODENT | BABY ANBESOL | TYROZETS | DEQUACAINE | NESTOSYL | TYROSOLVEN | ORAJEL | AMERICAINE | ANTHISAN PLUS | LANACANE | BURNEZE | CHILDREN'S CHLORASEPTIC | MEDILAVE
Molecular Formula C9H11NO2

Additional synonyms for CHEMBL278172 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ccc(N)cc1
Standard InChI InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2 ...
Download InChI
Standard InChI Key BLFLLBZGZJTVJG-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL278172

Molecule Features

CHEMBL278172 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PainD010146EFO:0003843pain1ClinicalTrials
AsthmaD001249EFO:0000270asthma2ClinicalTrials
Otitis MediaD010033EFO:0004992Otitis media3ClinicalTrials
ObesityD009765EFO:0001073obesity1ClinicalTrials
PruritusD011537HP:0000989Pruritus4ATC
AnesthesiaD0007584DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
EczemaD004485HP:0000964Eczema3ClinicalTrials

Clinical Data

ClinicalTrials.gov BENZOCAINE
The Cochrane Collaboration BENZOCAINE

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 CHEMBL278172. 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
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.886
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.859
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.831
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.630
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.551
CHEMBL2392 DNA polymerase beta Homo sapiens 0.453
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.429
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.331
CHEMBL5514 Huntingtin Homo sapiens 0.298
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.223
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.204



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.842
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.777
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.719
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.696
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.405
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.400
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.297
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.292
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.289
CHEMBL2392 DNA polymerase beta Homo sapiens 0.217
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.217
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.201

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
165.2 165.079 1.45 2 52.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.51 1.83 1.83 1 12 0.53

Structural Alerts

There are 4 structural alerts for CHEMBL278172. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R02 - THROAT PREPARATIONS
R02A - THROAT PREPARATIONS
R02AD - Anesthetics, local
R02AD01 - benzocaine

C - CARDIOVASCULAR SYSTEM
C05 - VASOPROTECTIVES
C05A - AGENTS FOR TREATMENT OF HEMORRHOIDS AND ANAL FISSURES FOR TOPICAL USE
C05AD - Local anesthetics
C05AD03 - benzocaine

D - DERMATOLOGICALS
D04 - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04A - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04AB - Anesthetics for topical use
D04AB04 - benzocaine

N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01B - ANESTHETICS, LOCAL
N01BA - Esters of aminobenzoic acid
N01BA05 - benzocaine

ChemSpider ChemSpider:BLFLLBZGZJTVJG-UHFFFAOYSA-N
PubChem SID: 11112244 SID: 144203942 SID: 144211466 SID: 170465463 SID: 26747880 SID: 56422766
Wikipedia Benzocaine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL278172



ACToR 94-09-7 1333-08-0 71123-91-6
Brenda 37093 164015
ChEBI 116735
ChemicalBook CB9339022 CB1217951
DrugBank DB01086
DrugCentral 323
eMolecules 476470
EPA CompTox Dashboard DTXSID8021804
FDA SRS U3RSY48JW5
Human Metabolome Database HMDB0004992
IBM Patent System 035795A86F7C76F9599D4CFADD75A4AC
KEGG Ligand C07527
LINCS LSM-5830
Mcule MCULE-6566052626
MolPort MolPort-000-871-526
Nikkaji J4.690F
PharmGKB PA448576
PubChem 2337
PubChem: Thomson Pharma 15219432
SureChEMBL SCHEMBL25100
ZINC ZINC000012358719

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