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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL35802
CHEMBL35802
Compound Name PENTAQUINE
ChEMBL Synonyms PENTAQUINE | PENTAQUINE PHOSPHATE
Max Phase 0
Trade Names
Molecular Formula C18H27N3O

Additional synonyms for CHEMBL35802 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(NCCCCCNC(C)C)c2ncccc2c1
Standard InChI InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12 ...
Download InChI
Standard InChI Key VKXQZROIIKPELG-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL35802

Molecule Features

CHEMBL35802 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PENTAQUINE
The Cochrane Collaboration PENTAQUINE

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 CHEMBL35802. 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
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.953
CHEMBL275 Phosphodiesterase 4B Homo sapiens 0.461
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.459
CHEMBL288 Phosphodiesterase 4D Homo sapiens 0.242

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2535 Glucose transporter Homo sapiens 0.967
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.961
CHEMBL275 Phosphodiesterase 4B Homo sapiens 0.808
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.305
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.267
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.262

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
301.4 301.2154 3.82 9 46.18 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.72 3.78 .88 2 22 0.69

Structural Alerts

There are 3 structural alerts for CHEMBL35802. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VKXQZROIIKPELG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL35802



ACToR 86-78-2
EPA CompTox Dashboard DTXSID40235339
FDA SRS NH99Y5GNF7
IBM Patent System 26BB95B0CF284E4DDEC0EFD1D97AF0F5
Nikkaji J4.265J
PubChem 21558
PubChem: Thomson Pharma 14825300
SureChEMBL SCHEMBL980723
ZINC ZINC000001873651

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