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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104180
CHEMBL2104180
Compound Name CYCLOMENOL
ChEMBL Synonyms CYCLOMENOL | HEXINOL
Max Phase 0
Trade Names
Molecular Formula C14H20O

Additional synonyms for CHEMBL2104180 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)c(C2CCCCC2)c(O)c1
Standard InChI InChI=1S/C14H20O/c1-10-8-11(2)14(13(15)9-10)12-6-4-3-5-7-12/ ...
Download InChI
Standard InChI Key ZEEKNRMEDJKDMO-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104180

Molecule Features

CHEMBL2104180 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CYCLOMENOL
The Cochrane Collaboration CYCLOMENOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104180. 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
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.996
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.614
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.231

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.989
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.455
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.364
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
204.3 204.1514 4.06 1 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.46 - 4.66 4.66 1 15 0.73

Structural Alerts

There are no structural alerts for CHEMBL2104180

Compound Cross References

ChemSpider ChemSpider:ZEEKNRMEDJKDMO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104180



ACToR 5591-47-9
EPA CompTox Dashboard DTXSID90204510
FDA SRS TB885DRP1J
Nikkaji J8.021G
PubChem 71662
PubChem: Thomson Pharma 15488008
SureChEMBL SCHEMBL2109474
ZINC ZINC000001482016

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