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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104245
CHEMBL2104245
Compound Name BORNELONE
ChEMBL Synonyms BORNELONE
Max Phase 0
Trade Names
Molecular Formula C14H20O

Additional synonyms for CHEMBL2104245 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)\C=C\C=C/1\C2CCC(C2)C1(C)C
Standard InChI InChI=1S/C14H20O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/ ...
Download InChI
Standard InChI Key WDMFHQNUSVLQMS-XFYQWYMDSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104245

Molecule Features

CHEMBL2104245 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 BORNELONE
The Cochrane Collaboration BORNELONE

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 CHEMBL2104245. 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
CHEMBL4047 Retinoid X receptor beta Mus musculus 0.999
CHEMBL4402 Retinoid X receptor gamma Mus musculus 0.999
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.987
CHEMBL233 Mu opioid receptor Homo sapiens 0.849
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.839
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.773
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.714
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.682
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.596
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 0.587
CHEMBL1977 Vitamin D receptor Homo sapiens 0.586
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.570
CHEMBL1870 Retinoid X receptor beta Homo sapiens 0.545
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.497
CHEMBL3041 Mu opioid receptor Bos taurus 0.458
CHEMBL237 Kappa opioid receptor Homo sapiens 0.351
CHEMBL236 Delta opioid receptor Homo sapiens 0.345
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.335
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.324
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 0.273



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4402 Retinoid X receptor gamma Mus musculus 0.999
CHEMBL4047 Retinoid X receptor beta Mus musculus 0.998
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.977
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.969
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.966
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.964
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.964
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.861
CHEMBL233 Mu opioid receptor Homo sapiens 0.831
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.677
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.669
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.627
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.537
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.498
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.485
CHEMBL1977 Vitamin D receptor Homo sapiens 0.423
CHEMBL236 Delta opioid receptor Homo sapiens 0.409
CHEMBL1870 Retinoid X receptor beta Homo sapiens 0.351
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 0.326
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.320

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
204.3 204.1514 3.51 2 17.07 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.67 3.67 0 15 0.63

Structural Alerts

There are 7 structural alerts for CHEMBL2104245. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WDMFHQNUSVLQMS-XFYQWYMDSA-N
PubChem SID: 170465560

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104245



ACToR 2226-11-1
EPA CompTox Dashboard DTXSID9057688
Nikkaji J9.682B
PubChem 6436059
PubChem: Thomson Pharma 15018016
SureChEMBL SCHEMBL16147

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