ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL496
CHEMBL496
Compound Name HEXACHLOROPHENE
ChEMBL Synonyms HEXA-GERM | SCRUBTEAM SURGICAL SPONGEBRUSH | SOY-DOME | PRE-OP II | Germa-medica "mg" | PHISO-SCRUB | HEXASCRUB | SEPTI-SOFT | E-Z SCRUB | GAMOPHEN | PHISOHEX | PRE-OP | HEXACHLOROPHENE | TURGEX | SEPTISOL | GERMA-MEDICA
Max Phase 4 (Approved)
Trade Names SEPTISOL | GERMA-MEDICA | HEXA-GERM | SCRUBTEAM SURGICAL SPONGEBRUSH | SOY-DOME | PRE-OP II | Germa-medica "mg" | PHISO-SCRUB | HEXASCRUB | SEPTI-SOFT | E-Z SCRUB | GAMOPHEN | PHISOHEX | PRE-OP | TURGEX
Molecular Formula C13H6Cl6O2

Additional synonyms for CHEMBL496 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl
Standard InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7 ...
Download InChI
Standard InChI Key ACGUYXCXAPNIKK-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL496

Molecule Features

CHEMBL496 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:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Bacterial enoyl-[acyl-carrier-protein] reductase inhibitor Bacterial enoyl-[acyl-carrier-protein] reductase PubMed

Clinical Data

ClinicalTrials.gov HEXACHLOROPHENE
The Cochrane Collaboration HEXACHLOROPHENE

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 CHEMBL496. 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
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.658
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.285
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.260
CHEMBL2015 Glutamate (NMDA) receptor subunit zeta 1 Homo sapiens 0.245
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.237
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.212



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.749
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.341
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.294
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.204
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.202

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
406.9 403.8499 6.61 2 40.46 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 1 2 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.49 - 7.17 5.81 2 21 0.55

Structural Alerts

There are 6 structural alerts for CHEMBL496. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AE - Phenol and derivatives
D08AE01 - hexachlorophene

ChemSpider ChemSpider:ACGUYXCXAPNIKK-UHFFFAOYSA-N
DailyMed hexachlorophene
PubChem SID: 144204650 SID: 144208548 SID: 144213058 SID: 170464690 SID: 17389858 SID: 26747319 SID: 26747320 SID: 26752933 SID: 50105541 SID: 56422370 SID: 56436644 SID: 8139957 SID: 99234229
Wikipedia Hexachlorophene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL496



ACToR 139411-96-4 70-30-4
BindingDB 31712
Brenda 2082 110064
ChEBI 5693
ChemicalBook CB8687902
DrugBank DB00756
DrugCentral 1364
eMolecules 496659
EPA CompTox Dashboard DTXSID6020690
FDA SRS IWW5FV6NK2
Human Metabolome Database HMDB0014894
IBM Patent System 3D4A23B6CF902C2546DD0CDBB68461BB
KEGG Ligand C08039
LINCS LSM-6032
Mcule MCULE-3028228047
MolPort MolPort-001-785-865
NIH Clinical Collection SAM002554903
Nikkaji J1.935F
PDBe H3P
PharmGKB PA449871
PubChem 3598
PubChem: Thomson Pharma 15352715
SureChEMBL SCHEMBL15579
ZINC ZINC000001530968

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