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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106939
CHEMBL2106939
Compound Name POLIHEXANIDE
ChEMBL Synonyms POLYHEXANIDE | POLIHEXANIDE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C8H19N5

Additional synonyms for CHEMBL2106939 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCNC(=N)NC(=N)N
Standard InChI InChI=1S/C8H19N5/c1-2-3-4-5-6-12-8(11)13-7(9)10/h2-6H2,1H3,( ...
Download InChI
Standard InChI Key VAZJLPXFVQHDFB-UHFFFAOYSA-N

Sources

  • British National Formulary
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2106939

Molecule Features

CHEMBL2106939 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

Clinical Data

ClinicalTrials.gov POLIHEXANIDE
The Cochrane Collaboration POLIHEXANIDE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106939. 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
CHEMBL4394 Sphingosine kinase 1 Homo sapiens 0.999
CHEMBL1801 Plasminogen Homo sapiens 0.997
CHEMBL4761 C3a anaphylatoxin chemotactic receptor Homo sapiens 0.996
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.993
CHEMBL1287610 Neuraminidase Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1)) 0.987
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.978
CHEMBL3455 Anandamide amidohydrolase Mus musculus 0.977
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.940
CHEMBL4803 Nitric-oxide synthase, endothelial Homo sapiens 0.892
CHEMBL5951 Neuropeptide FF receptor 1 Homo sapiens 0.873
CHEMBL5952 Neuropeptide FF receptor 2 Homo sapiens 0.842
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.774
CHEMBL4140 Epoxide hydratase Mus musculus 0.744
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.725
CHEMBL6056 Renin Callithrix jacchus 0.528
CHEMBL220 Acetylcholinesterase Homo sapiens 0.467
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.400
CHEMBL5463 Acid ceramidase Homo sapiens 0.380
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 0.323
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.286



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4187 Sodium channel protein type II alpha subunit Homo sapiens 1.000
CHEMBL4394 Sphingosine kinase 1 Homo sapiens 1.000
CHEMBL2331070 Acid ceramidase Rattus norvegicus 1.000
CHEMBL3399 Sodium channel protein type II alpha subunit Rattus norvegicus 0.999
CHEMBL1287610 Neuraminidase Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1)) 0.997
CHEMBL4761 C3a anaphylatoxin chemotactic receptor Homo sapiens 0.996
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.990
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.956
CHEMBL4958 Dynamin-1 Homo sapiens 0.953
CHEMBL1801 Plasminogen Homo sapiens 0.947
CHEMBL3482 Beta-galactosidase Bos taurus 0.906
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 0.902
CHEMBL4176 Alpha-L-fucosidase I Homo sapiens 0.899
CHEMBL5043 Endoplasmic reticulum aminopeptidase 2 Homo sapiens 0.880
CHEMBL6135 Neuraminidase Influenza A virus 0.850
CHEMBL3023 Sphingosine kinase 2 Homo sapiens 0.833
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.794
CHEMBL4140 Epoxide hydratase Mus musculus 0.788
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.767
CHEMBL3455 Anandamide amidohydrolase Mus musculus 0.756

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
185.3 185.164 0.57 5 97.78 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 5 0 5 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 12.28 -.18 -2.17 0 13 0.25

Structural Alerts

There are 7 structural alerts for CHEMBL2106939. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AC - Biguanides and amidines
D08AC05 - polihexanide

ChemSpider ChemSpider:VAZJLPXFVQHDFB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106939



ACToR 28757-47-3
eMolecules 31227799
EPA CompTox Dashboard DTXSID7041099
IBM Patent System BA2B1E6B06D2955FD6F006E7E6AB74DC
Nikkaji J2.063.774I
PubChem 20977
PubChem: Thomson Pharma 15147412
SureChEMBL SCHEMBL45011
ZINC ZINC000004217340

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