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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1271
CHEMBL1271
Compound Name PENTOLINIUM
ChEMBL Synonyms PENTOLINIUM TARTRATE | PENTOLONIUM TARTRATE | ANSOLYSEN | PENTOLONUM BITARTRATE | Ansolysen | Pentolinium
Max Phase 4 (Approved)
Trade Names ANSOLYSEN
Molecular Formula C15H32N2

Additional synonyms for CHEMBL1271 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
Standard InChI InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9 ...
Download InChI
Standard InChI Key XSBSKEQEUFOSDD-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1271

Molecule Features

CHEMBL1271 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Neuronal acetylcholine receptor; alpha3/beta4 antagonist Neuronal acetylcholine receptor; alpha3/beta4 PubMed

Clinical Data

ClinicalTrials.gov PENTOLINIUM
The Cochrane Collaboration PENTOLINIUM

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 CHEMBL1271. 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
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.970
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 0.954
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.943
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.937



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.999
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.987
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.976
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.947
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 0.894
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.833

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
240.4 240.2565 -0.23 6 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -4.19 -4.19 0 17 0.44

Structural Alerts

There are 4 structural alerts for CHEMBL1271. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XSBSKEQEUFOSDD-UHFFFAOYSA-N
Wikipedia Pentolinium

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1271



ACToR 144-44-5
ChEBI 347401
DrugBank DB01090
DrugCentral 2096
EPA CompTox Dashboard DTXSID5048554
FDA SRS ULL76WPU5X
Human Metabolome Database HMDB0015222
IBM Patent System C57B343DAEB0624F935ED0E460D5DB4D
LINCS LSM-5561
Mcule MCULE-6392147155
Nikkaji J5.828I
PharmGKB PA164777033
PubChem 5850
PubChem: Thomson Pharma 15220920
SureChEMBL SCHEMBL210048
ZINC ZINC000002041380

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