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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL790
CHEMBL790
Compound Name CHLORHEXIDINE
ChEMBL Synonyms HIBITANE PLUS | HIBIDIL | DISPRAY 2 | CYTEAL | CORSODYL | CLINIVEX | CIDA-STAT | CHLORHEX GLUCON | CHLORAPREP | CETRICLENS FTE | BIOSCRUB | CHP | CHLORHEXIDINE PHOSPHANILATE | BMY-30120 | Avagard | Chlorhexidine Diacetate | STERI-STAT | STEREXIDINE | STERETS UNISCRUB | SAVLON JNR | SAVLODIL | HIBISTAT | GPPE SOLN | CORSODYL DAILY | ACRIFLEX | WP-973 | CHLORHEX HCL | GPPE WSH | EXIDINE | DYNA-HEX | CURASEPT | CHLORHEXIDINE GLUCONATE | CEPTON | PRIMAHEX | PERIDEX | HIBICLENS | URIFLEX-C | STERETS TISEPT | SAVLOCLENS | PERIO-KIN | HIBISPRAY | GPPE TINCT | CETRICLENS | PREVACARE | PAROEX | E-Z SCRUB | DISPRAY 1 | Hibistat | Exidine | TISEPT | TARODENT | PREVACARE R | PHARMASEAL SCRUB CARE | ECZMOL | CX 1 | CHLOHEXIDINE GLUCONATE | BRIAN CARE | CHLORHEXIDINE HYDROCHLORIDE | AY-5312 | Chlorhexidine | PHISO-MED | PERIOGARD | HIBI | CHG SCRUB | BACTICLENS | HIBISCRUB | HIBICET | CORSODYL DAILY DEFENCE | AEROCIDE 1 | SAVLON HC | HYDREX | STERETS UNISEPT | ROTERSEPT | PERIOCHIP | MICRODERM
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names ACRIFLEX | CORSODYL DAILY | GPPE SOLN | HIBISTAT | SAVLODIL | SAVLON JNR | STERETS UNISCRUB | STEREXIDINE | STERI-STAT | CHLORHEX HCL | CEPTON | CHLORHEXIDINE GLUCONATE | CURASEPT | DYNA-HEX | EXIDINE | GPPE WSH | HIBICLENS | PERIDEX | PRIMAHEX | CETRICLENS | GPPE TINCT | HIBISPRAY | PERIO-KIN | SAVLOCLENS | STERETS TISEPT | URIFLEX-C | DISPRAY 1 | E-Z SCRUB | PAROEX | PREVACARE | BRIAN CARE | CX 1 | ECZMOL | PHARMASEAL SCRUB CARE | PREVACARE R | TARODENT | TISEPT | BACTICLENS | CHG SCRUB | HIBI | PERIOGARD | PHISO-MED | AEROCIDE 1 | CORSODYL DAILY DEFENCE | HIBICET | HIBISCRUB | HYDREX | SAVLON HC | BIOSCRUB | CETRICLENS FTE | CHLORAPREP | CHLORHEX GLUCON | CIDA-STAT | CLINIVEX | CORSODYL | CYTEAL | DISPRAY 2 | HIBIDIL | HIBITANE PLUS | MICRODERM | PERIOCHIP | ROTERSEPT | STERETS UNISEPT
Molecular Formula C22H30Cl2N10

Additional synonyms for CHEMBL790 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
Standard InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(2 ...
Download InChI
Standard InChI Key GHXZTYHSJHQHIJ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL790

Molecule Features

CHEMBL790 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Over-The-Counter

Withdrawal Information

Year
Country United States
Reason
Class

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cell membrane inhibitor Cell membrane PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Pulmonary Disease, Chronic ObstructiveD029424EFO:0000341chronic obstructive pulmonary disease2ClinicalTrials
Peri-ImplantitisD057873EFO:1001390Peri-Implantitis3ClinicalTrials
ClinicalTrials
SepsisD018805HP:0100806sepsis2ClinicalTrials
AbscessD000038EFO:0003030abscess2ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection2ClinicalTrials
Neonatal SepsisD000071074HP:0040187Neonatal sepsis2ClinicalTrials
StomatitisD013280EFO:1001904oral mucositis2ClinicalTrials
ClinicalTrials
NeutropeniaD0095033ClinicalTrials
MucositisD052016EFO:1001898mucositis2ClinicalTrials
PeriodontitisD010518EFO:0000649periodontitis3ClinicalTrials
ClinicalTrials
Staphylococcal InfectionsD013203EFO:0005681Staphylococcus aureus infection3ClinicalTrials
ClinicalTrials
GingivitisD0058914ClinicalTrials
ClinicalTrials
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Head and Neck NeoplasmsD006258EFO:0006859head and neck malignant neoplasia1ClinicalTrials
BacteremiaD016470EFO:0003033bacteriemia3ClinicalTrials
Communicable DiseasesD003141EFO:0005741infectious disease3ClinicalTrials
Dental CariesD003731EFO:0003819dental caries3ClinicalTrials
ClinicalTrials
InfectionD007239EFO:0000544infection4ClinicalTrials
ATC
ClinicalTrials
PneumoniaD011014EFO:0003106pneumonia3ClinicalTrials
ClinicalTrials
Pneumonia, Ventilator-AssociatedD053717EFO:1001865ventilator-associated pneumonia2ClinicalTrials
Tooth DiseasesD014076EFO:1001216tooth disease0ClinicalTrials
Clostridium InfectionsD003015EFO:1000874commensal Clostridium infectious disease2ClinicalTrials
Cystic FibrosisD003550Orphanet:586Cystic fibrosis2ClinicalTrials
EndometritisD004716EFO:1001312Endometritis3ClinicalTrials

Clinical Data

ClinicalTrials.gov CHLORHEXIDINE
The Cochrane Collaboration CHLORHEXIDINE

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 CHEMBL790. 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
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.991
CHEMBL3568 Nitric-oxide synthase, brain Homo sapiens 0.683
CHEMBL4140 Epoxide hydratase Mus musculus 0.351

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4187 Sodium channel protein type II alpha subunit Homo sapiens 1.000
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.968
CHEMBL3399 Sodium channel protein type II alpha subunit Rattus norvegicus 0.937
CHEMBL4803 Nitric-oxide synthase, endothelial Homo sapiens 0.872
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 0.589
CHEMBL3568 Nitric-oxide synthase, brain Homo sapiens 0.501
CHEMBL4140 Epoxide hydratase Mus musculus 0.314

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
505.5 504.2032 4.18 9 167.58 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 10 2 10 10 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 11.51 4.58 1.58 2 34 0.14

Structural Alerts

There are 9 structural alerts for CHEMBL790. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S02 - OTOLOGICALS
S02A - ANTIINFECTIVES
S02AA - Antiinfectives
S02AA09 - chlorhexidine

D - DERMATOLOGICALS
D09 - MEDICATED DRESSINGS
D09A - MEDICATED DRESSINGS
D09AA - Medicated dressings with antiinfectives
D09AA12 - chlorhexidine

A - ALIMENTARY TRACT AND METABOLISM
A01 - STOMATOLOGICAL PREPARATIONS
A01A - STOMATOLOGICAL PREPARATIONS
A01AB - Antiinfectives and antiseptics for local oral treatment
A01AB03 - chlorhexidine

D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AC - Biguanides and amidines
D08AC02 - chlorhexidine

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01A - ANTIINFECTIVES
S01AX - Other antiinfectives
S01AX09 - chlorhexidine

S - SENSORY ORGANS
S03 - OPHTHALMOLOGICAL AND OTOLOGICAL PREPARATIONS
S03A - ANTIINFECTIVES
S03AA - Antiinfectives
S03AA04 - chlorhexidine

R - RESPIRATORY SYSTEM
R02 - THROAT PREPARATIONS
R02A - THROAT PREPARATIONS
R02AA - Antiseptics
R02AA05 - chlorhexidine

D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AC - Biguanides and amidines
D08AC52 - chlorhexidine, combinations

B - BLOOD AND BLOOD FORMING ORGANS
B05 - BLOOD SUBSTITUTES AND PERFUSION SOLUTIONS
B05C - IRRIGATING SOLUTIONS
B05CA - Antiinfectives
B05CA02 - chlorhexidine

ChemSpider ChemSpider:GHXZTYHSJHQHIJ-UHFFFAOYSA-N
DailyMed chlorhexidine gluconate
PubChem SID: 104171271 SID: 11112130 SID: 124881938 SID: 144203876 SID: 144208602 SID: 144213755 SID: 164339372 SID: 170464748 SID: 17389113 SID: 26752881 SID: 56324225 SID: 56324718 SID: 56463343
Wikipedia Chlorhexidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL790



ACToR 55-56-1
BindingDB 50170723 152706 51937 64773
Brenda 20680 90365 62335
ChEBI 3614
ChemicalBook CB2771984 CB4732251
DrugBank DB00878
DrugCentral 597
eMolecules 491622
EPA CompTox Dashboard DTXSID2033314
FDA SRS R4KO0DY52L
Human Metabolome Database HMDB0015016
IBM Patent System A2862A81B73BE6661880ED5900844F72
KEGG Ligand C06902
LINCS LSM-5633
Mcule MCULE-4644073142
MolPort MolPort-006-167-649 MolPort-002-541-741
Nikkaji J4.561F
PharmGKB PA164776863
PubChem 5360566 2713 5353524 88536661 9552079
PubChem: Thomson Pharma 14884555
SureChEMBL SCHEMBL3984
ZINC ZINC000014768621

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