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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL25105
CHEMBL25105
Compound Name HEXAMIDINE
ChEMBL Synonyms HEXAMIDINE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C20H26N4O2

Additional synonyms for CHEMBL25105 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(=N)N)cc1
Standard InChI InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2- ...
Download InChI
Standard InChI Key OQLKNTOKMBVBKV-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL25105

Molecule Features

CHEMBL25105 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NASAL OBSTRUCTIOND015508HP:0001742NASAL OBSTRUCTION4ATC

Clinical Data

ClinicalTrials.gov HEXAMIDINE
The Cochrane Collaboration HEXAMIDINE

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 CHEMBL25105. 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
CHEMBL3018 Matriptase Homo sapiens 1.000
CHEMBL209 Trypsin I Homo sapiens 1.000
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 1.000
CHEMBL204 Thrombin Homo sapiens 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL3991 Coagulation factor VII Homo sapiens 1.000
CHEMBL244 Coagulation factor X Homo sapiens 0.993
CHEMBL3769 Trypsin I Bos taurus 0.992
CHEMBL3656 Coagulation factor X Bos taurus 0.974
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.970
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.947
CHEMBL1741195 Enteropeptidase Homo sapiens 0.909
CHEMBL3318 Tyrosinase Agaricus bisporus 0.594
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.574
CHEMBL264 Histamine H3 receptor Homo sapiens 0.374
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.306
CHEMBL2617 Tryptase beta-1 Homo sapiens 0.230



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL209 Trypsin I Homo sapiens 1.000
CHEMBL3243909 Glandular kallikrein Sus scrofa 1.000
CHEMBL3018 Matriptase Homo sapiens 1.000
CHEMBL204 Thrombin Homo sapiens 1.000
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL3769 Trypsin I Bos taurus 1.000
CHEMBL3991 Coagulation factor VII Homo sapiens 0.999
CHEMBL3656 Coagulation factor X Bos taurus 0.999
CHEMBL244 Coagulation factor X Homo sapiens 0.999
CHEMBL4471 Thrombin Bos taurus 0.998
CHEMBL1873 Tissue-type plasminogen activator Homo sapiens 0.995
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.979
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.907
CHEMBL1741195 Enteropeptidase Homo sapiens 0.887
CHEMBL2617 Tryptase beta-1 Homo sapiens 0.714
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.591
CHEMBL2319 Kallikrein 1 Homo sapiens 0.498
CHEMBL4472 Trypsin II Bos taurus 0.467
CHEMBL4444 Vitamin K-dependent protein C Homo sapiens 0.466

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
354.5 354.2056 3.11 11 118.2 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 12.5 3.36 .36 2 26 0.28

Structural Alerts

There are 10 structural alerts for CHEMBL25105. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S03 - OPHTHALMOLOGICAL AND OTOLOGICAL PREPARATIONS
S03A - ANTIINFECTIVES
S03AA - Antiinfectives
S03AA05 - hexamidine

R - RESPIRATORY SYSTEM
R02 - THROAT PREPARATIONS
R02A - THROAT PREPARATIONS
R02AA - Antiseptics
R02AA18 - hexamidine

D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AC - Biguanides and amidines
D08AC04 - hexamidine

R - RESPIRATORY SYSTEM
R01 - NASAL PREPARATIONS
R01A - DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
R01AX - Other nasal preparations
R01AX07 - hexamidine

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01A - ANTIINFECTIVES
S01AX - Other antiinfectives
S01AX08 - hexamidine

ChemSpider ChemSpider:OQLKNTOKMBVBKV-UHFFFAOYSA-N
Wikipedia Hexamidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL25105



ACToR 3811-75-4
BindingDB 50015234
ChEBI 87184
DrugBank DB03808
DrugCentral 3275
eMolecules 6756804
EPA CompTox Dashboard DTXSID60191524
FDA SRS 3483C2H13H
IBM Patent System 05C303A6F84478D5245465448A4B5A37
Nikkaji J238.611I
PDBe DID
PubChem 65130
PubChem: Thomson Pharma 14953171
SureChEMBL SCHEMBL144738
ZINC ZINC000001705403

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