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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL443605
CHEMBL443605
Compound Name HEXYLRESORCINOL
ChEMBL Synonyms HEXYLRESORCINOL | SUCRETS
Max Phase 4 (Approved)
Trade Names SUCRETS
Molecular Formula C12H18O2

Additional synonyms for CHEMBL443605 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCc1ccc(O)cc1O
Standard InChI InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9, ...
Download InChI
Standard InChI Key WFJIVOKAWHGMBH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL443605

Molecule Features

CHEMBL443605 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 HEXYLRESORCINOL
The Cochrane Collaboration HEXYLRESORCINOL

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 CHEMBL443605. 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
CHEMBL3318 Tyrosinase Agaricus bisporus 1.000
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.999
CHEMBL242 Estrogen receptor beta Homo sapiens 0.996
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.996
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.995
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.979
CHEMBL3785 Hydroxycarboxylic acid receptor 2 Homo sapiens 0.923
CHEMBL3582 Protein kinase C epsilon Homo sapiens 0.895
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.890
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.871
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.860
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.800
CHEMBL3514 LDL-associated phospholipase A2 Homo sapiens 0.773
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.762
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.730
CHEMBL299 Protein kinase C alpha Homo sapiens 0.712
CHEMBL2439 Myeloperoxidase Homo sapiens 0.650
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.569
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.543
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.385



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3318 Tyrosinase Agaricus bisporus 1.000
CHEMBL1973 Tyrosinase Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.999
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.998
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.996
CHEMBL242 Estrogen receptor beta Homo sapiens 0.994
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.987
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 0.953
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.947
CHEMBL3785 Hydroxycarboxylic acid receptor 2 Homo sapiens 0.907
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.907
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.891
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.889
CHEMBL3582 Protein kinase C epsilon Homo sapiens 0.883
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.847
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.802
CHEMBL2439 Myeloperoxidase Homo sapiens 0.747
CHEMBL299 Protein kinase C alpha Homo sapiens 0.746
CHEMBL4394 Sphingosine kinase 1 Homo sapiens 0.741
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.740

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
194.3 194.1307 3.22 5 40.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10 - 3.77 3.77 1 14 0.71

Structural Alerts

There are 2 structural alerts for CHEMBL443605. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R02 - THROAT PREPARATIONS
R02A - THROAT PREPARATIONS
R02AA - Antiseptics
R02AA12 - hexylresorcinol

ChemSpider ChemSpider:WFJIVOKAWHGMBH-UHFFFAOYSA-N
PubChem SID: 144204653 SID: 144209461 SID: 144210675 SID: 170465471 SID: 17388779 SID: 26747321 SID: 26752939 SID: 56436657 SID: 68346
Wikipedia Hexylresorcinol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL443605



ACToR 136-77-6
BindingDB 50292636
Brenda 192960
ChEBI 93749
ChemicalBook CB2725396
DrugBank DB11254
DrugCentral 1374
eMolecules 488463
EPA CompTox Dashboard DTXSID1020699
FDA SRS R9QTB5E82N
Human Metabolome Database HMDB0032567
IBM Patent System 6A934CF18F59F1A1E1CE40F85A86CA22
LINCS LSM-4250
Mcule MCULE-6006628559
MolPort MolPort-002-507-681
Nikkaji J2.020F
NMRShiftDB 10008872
PubChem 3610
PubChem: Thomson Pharma 14797388
SureChEMBL SCHEMBL29107
ZINC ZINC000001576892

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