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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL706
CHEMBL706
Compound Name CETYL ALCOHOL
ChEMBL Synonyms HEXADECANOL | CETANOL | CETYL ALCOHOL
Max Phase 4 (Approved)
Trade Names
Molecular Formula C16H34O

Additional synonyms for CHEMBL706 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCCCCCO
Standard InChI InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/ ...
Download InChI
Standard InChI Key BXWNKGSJHAJOGX-UHFFFAOYSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL706

Molecule Features

CHEMBL706 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available

Clinical Data

ClinicalTrials.gov CETYL ALCOHOL
The Cochrane Collaboration CETYL ALCOHOL

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 CHEMBL706. 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
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.998
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.997
CHEMBL299 Protein kinase C alpha Homo sapiens 0.997
CHEMBL2966 Adenosine deaminase Bos taurus 0.989
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 0.987
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.982
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.977
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.975
CHEMBL3761 Beta-glucosidase Homo sapiens 0.974
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.971
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.938
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.937
CHEMBL2179 Beta-glucocerebrosidase Homo sapiens 0.936
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.894
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.868
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.844
CHEMBL5331 Proto-oncogene tyrosine-protein kinase MER Homo sapiens 0.816
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.809
CHEMBL4394 Sphingosine kinase 1 Homo sapiens 0.789
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.778



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.998
CHEMBL4394 Sphingosine kinase 1 Homo sapiens 0.997
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.996
CHEMBL299 Protein kinase C alpha Homo sapiens 0.995
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.992
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 0.991
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.974
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.970
CHEMBL3761 Beta-glucosidase Homo sapiens 0.970
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.966
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.958
CHEMBL2179 Beta-glucocerebrosidase Homo sapiens 0.946
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.945
CHEMBL2331070 Acid ceramidase Rattus norvegicus 0.935
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.933
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.928
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.908
CHEMBL3513 Acidic alpha-glucosidase Rattus norvegicus 0.904
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.892

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
242.5 242.261 5.46 14 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.95 6.95 0 17 0.4

Structural Alerts

There are 9 structural alerts for CHEMBL706. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BXWNKGSJHAJOGX-UHFFFAOYSA-N
PubChem SID: 144205162 SID: 144210643 SID: 170465348 SID: 26754466 SID: 29215289 SID: 29215290
Wikipedia Cetyl_alcohol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL706



ACToR 36653-82-4 124-29-8 67762-27-0
Brenda 49268 12872 1379 12851 211565 12594 5455 149508
ChEBI 16125
ChemicalBook CB4853561
DrugBank DB09494
DrugCentral 4750
eMolecules 475733
EPA CompTox Dashboard DTXSID4027991
FDA SRS 936JST6JCN
Human Metabolome Database HMDB0003424
IBM Patent System A3FE394654B2EBB41E62C69407BFB286
LipidMaps LMFA05000061
Mcule MCULE-9457426256
Metabolights MTBLC16125
MolPort MolPort-001-783-290
Nikkaji J3.499A
NMRShiftDB 10008807
PDBe PL3
PubChem 2682
PubChem: Thomson Pharma 15189029
Rhea 16125
Selleck 1-hexadecanol
SureChEMBL SCHEMBL3381
ZINC ZINC000008214519

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