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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1408759
CHEMBL1408759
Compound Name GUAIAZULEN
ChEMBL Synonyms Guaiazulene | GUAIAZULEN
Max Phase 0
Trade Names
Molecular Formula C15H18

Additional synonyms for CHEMBL1408759 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1ccc(C)c2ccc(C)c2c1
Standard InChI InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h ...
Download InChI
Standard InChI Key FWKQNCXZGNBPFD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1408759

Molecule Features

CHEMBL1408759 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 GUAIAZULEN
The Cochrane Collaboration GUAIAZULEN

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 CHEMBL1408759. 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
CHEMBL1800 Corticotropin releasing factor receptor 1 Homo sapiens 0.999
CHEMBL2373 C5a anaphylatoxin chemotactic receptor Homo sapiens 0.981
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.964
CHEMBL4649 Corticotropin releasing factor receptor 1 Rattus norvegicus 0.739
CHEMBL2329 Dihydrofolate reductase Candida albicans 0.525
CHEMBL6115 Lysosomal protective protein Homo sapiens 0.374
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.295



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1800 Corticotropin releasing factor receptor 1 Homo sapiens 0.999
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.986
CHEMBL2373 C5a anaphylatoxin chemotactic receptor Homo sapiens 0.931
CHEMBL4649 Corticotropin releasing factor receptor 1 Rattus norvegicus 0.720
CHEMBL5023 p53-binding protein Mdm-2 Homo sapiens 0.557
CHEMBL2329 Dihydrofolate reductase Candida albicans 0.332
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.251
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 0.219

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
198.3 198.1409 4.53 1 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.59 5.59 0 15 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL1408759. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01X - OTHER OPHTHALMOLOGICALS
S01XA - Other ophthalmologicals
S01XA01 - guaiazulen

ChemSpider ChemSpider:FWKQNCXZGNBPFD-UHFFFAOYSA-N
PubChem SID: 170465862 SID: 26749853 SID: 29215182 SID: 93576737

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1408759



ACToR 12040-47-0 489-84-9
ChEBI 5550
ChemicalBook CB8298946
DrugCentral 3272
eMolecules 515625
EPA CompTox Dashboard DTXSID7045996
FDA SRS 2OZ1K9JKQC
Human Metabolome Database HMDB0036648
IBM Patent System 20967579CF5F6E9B3669AE28622CA9BE
KEGG Ligand C09675
LipidMaps LMPR0103410006
Mcule MCULE-9349286347
MolPort MolPort-001-766-757
Nikkaji J11.635A
NMRShiftDB 10021718
PubChem 3515
PubChem: Thomson Pharma 15165278
SureChEMBL SCHEMBL26982
ZINC ZINC000000968478

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