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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1196
CHEMBL1196
Compound Name PROPARACAINE
ChEMBL Synonyms Paracaine | ALCAINE | Alcaine | Proparacaine | PROXYMETACAINE | OPHTHAINE | KAINAIR | Ophthaine | PROPARACAINE HYDROCHLORIDE | Kainair | PARACAINE | OPHTHETIC | Ophthetic
Max Phase 4 (Approved)
Trade Names ALCAINE | PROPARACAINE HYDROCHLORIDE | OPHTHETIC | PARACAINE | KAINAIR | OPHTHAINE
Molecular Formula C16H26N2O3

Additional synonyms for CHEMBL1196 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC
Standard InChI InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)2 ...
Download InChI
Standard InChI Key KCLANYCVBBTKTO-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • 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


CHEMBL1196

Molecule Features

CHEMBL1196 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:Y 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PainD010146EFO:0003843pain3ClinicalTrials

Clinical Data

ClinicalTrials.gov PROPARACAINE
The Cochrane Collaboration PROPARACAINE

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 CHEMBL1196. 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
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.932
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.802
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.211

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.932
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.740
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.485
CHEMBL2731 Galanin receptor 3 Homo sapiens 0.276
CHEMBL5114 Quinolone resistance protein norA Staphylococcus aureus 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
294.4 294.1943 2.56 9 64.79 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.2 3.46 1.66 1 21 0.56

Structural Alerts

There are 5 structural alerts for CHEMBL1196. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01H - LOCAL ANESTHETICS
S01HA - Local anesthetics
S01HA04 - proxymetacaine

ChemSpider ChemSpider:KCLANYCVBBTKTO-UHFFFAOYSA-N
DailyMed proparacaine hydrochloride
PubChem SID: 11112907 SID: 124882712 SID: 174006303
Wikipedia Proxymetacaine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1196



ACToR 499-67-2
ChEBI 8485
DrugBank DB00807
DrugCentral 2294
eMolecules 1988643
EPA CompTox Dashboard DTXSID30198146
FDA SRS B4OB0JHI1X
Guide to Pharmacology 7283
Human Metabolome Database HMDB0014945
IBM Patent System F890F794BA54EE4EA3AAD197A96FE1D3
KEGG Ligand C07383
LINCS LSM-3780
Mcule MCULE-9291072201
MolPort MolPort-005-934-315
Nikkaji J6.177H
PharmGKB PA164776849
PubChem 4935
PubChem: Thomson Pharma 14751470
SureChEMBL SCHEMBL23334
ZINC ZINC000001530762

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