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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127487
CHEMBL127487
Compound Name CYCLOMETHYCAINE
ChEMBL Synonyms CYCLOMETHYCAINE SULFATE | SURFACAINE | CYCLOMETHYCAINE
Max Phase 0
Trade Names
Molecular Formula C22H33NO3

Additional synonyms for CHEMBL127487 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CCCCN1CCCOC(=O)c2ccc(OC3CCCCC3)cc2
Standard InChI InChI=1S/C22H33NO3/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)19- ...
Download InChI
Standard InChI Key YLRNESBGEGGQBK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL127487

Molecule Features

CHEMBL127487 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CYCLOMETHYCAINE
The Cochrane Collaboration CYCLOMETHYCAINE

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 CHEMBL127487. 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
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 1.000
CHEMBL264 Histamine H3 receptor Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.996
CHEMBL231 Histamine H1 receptor Homo sapiens 0.958
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.950
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.915
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.740
CHEMBL240 HERG Homo sapiens 0.271



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL264 Histamine H3 receptor Homo sapiens 1.000
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL240 HERG Homo sapiens 0.998
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.997
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.997
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.971
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.516

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
359.5 359.246 5.02 8 38.77 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.4 6.25 4.29 1 26 0.48

Structural Alerts

There are 3 structural alerts for CHEMBL127487. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YLRNESBGEGGQBK-UHFFFAOYSA-N
PubChem SID: 170465528
Wikipedia Cyclomethycaine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127487



ACToR 139-62-8
ChEBI 135520
DrugCentral 3123
EPA CompTox Dashboard DTXSID8057643
IBM Patent System 23FBF2F4C7384553DC33C9613C9EE66F
Nikkaji J5.644H
PubChem 10839
PubChem: Thomson Pharma 16831518
SureChEMBL SCHEMBL25345

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