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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104519
CHEMBL2104519
Compound Name XIBORNOL
ChEMBL Synonyms XIBORNOL
Max Phase 0
Trade Names
Molecular Formula C18H26O

Additional synonyms for CHEMBL2104519 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(O)c(cc1C)C2CC3CCC2(C)C3(C)C
Standard InChI InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18( ...
Download InChI
Standard InChI Key RNRHMQWZFJXKLZ-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2104519

Molecule Features

CHEMBL2104519 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov XIBORNOL
The Cochrane Collaboration XIBORNOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104519. 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
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.949
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.817
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.757
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 0.724
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.711
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.443
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.374
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.365
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.364
CHEMBL237 Kappa opioid receptor Homo sapiens 0.349
CHEMBL1871 Androgen Receptor Homo sapiens 0.347
CHEMBL3996 Oxytocin receptor Rattus norvegicus 0.277
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.260
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.246



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.997
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.996
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.917
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.913
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 0.839
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.719
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.571
CHEMBL3766 Vasopressin V2 receptor Rattus norvegicus 0.538
CHEMBL237 Kappa opioid receptor Homo sapiens 0.533
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.348
CHEMBL3996 Oxytocin receptor Rattus norvegicus 0.299
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.272
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.232
CHEMBL1871 Androgen Receptor Homo sapiens 0.203

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
258.4 258.1984 4.94 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
10.59 - 6.15 6.15 1 19 0.76

Structural Alerts

There are no structural alerts for CHEMBL2104519

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01X - OTHER ANTIBACTERIALS
J01XX - Other antibacterials
J01XX02 - xibornol

ChemSpider ChemSpider:RNRHMQWZFJXKLZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104519



ACToR 13741-18-9
EPA CompTox Dashboard DTXSID60472406
IBM Patent System 86F408C4A79CA364F33F8715CE8301B6
Nikkaji J9.740C
PubChem 11777299
PubChem: Thomson Pharma 16886905
SureChEMBL SCHEMBL151864

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