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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL219828
CHEMBL219828
Compound Name DIBENZOTHIOPHENE
ChEMBL Synonyms DIBENZOTHIOPHENE
Max Phase 0
Trade Names
Molecular Formula C12H8S

Additional synonyms for CHEMBL219828 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc2c(c1)sc3ccccc23
Standard InChI InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
Standard InChI Key IYYZUPMFVPLQIF-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL219828

Molecule Features

CHEMBL219828 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 DIBENZOTHIOPHENE
The Cochrane Collaboration DIBENZOTHIOPHENE

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 CHEMBL219828. 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
CHEMBL1667665 Transient receptor potential M8 protein Canis familiaris 1.000
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.743
CHEMBL3142 DNA-dependent protein kinase Homo sapiens 0.634
CHEMBL1900 Aldose reductase Homo sapiens 0.607
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.502
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.395
CHEMBL3122 Alpha-1b adrenergic receptor Mesocricetus auratus 0.250
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.239
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.223



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1667665 Transient receptor potential M8 protein Canis familiaris 1.000
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.713
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.686
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.459
CHEMBL2758 Mannose-6-phosphate isomerase Homo sapiens 0.408
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.321
CHEMBL3142 DNA-dependent protein kinase Homo sapiens 0.235
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.227
CHEMBL4869 Prion protein Homo sapiens 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
184.3 184.0347 4.05 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.49 4.49 3 13 0.49

Structural Alerts

There are no structural alerts for CHEMBL219828

Compound Cross References

ChemSpider ChemSpider:IYYZUPMFVPLQIF-UHFFFAOYSA-N
PubChem SID: 144204861 SID: 144213726 SID: 170465511 SID: 26747979
Wikipedia Dibenzothiophene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL219828



ACToR 132-65-0
Brenda 21830
ChEBI 23681
ChemicalBook CB7426957
eMolecules 499035
EPA CompTox Dashboard DTXSID0047741
FDA SRS Z3D4AJ1R48
IBM Patent System 2C9F52F104ACF7F4C25005EAE2A3FCEB
Mcule MCULE-2582244078
MolPort MolPort-000-153-847
Nikkaji J2.523B
NMRShiftDB 10016272
PDBe 83R
PubChem 3023
PubChem: Thomson Pharma 15265700
Rhea 23681
SureChEMBL SCHEMBL13294
ZINC ZINC000001482032

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