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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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
CHEMBL3142 DNA-dependent protein kinase Homo sapiens 0.852
CHEMBL1900 Aldose reductase Homo sapiens 0.808
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.804
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.754
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.702
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.635
CHEMBL3122 Alpha-1b adrenergic receptor Mesocricetus auratus 0.568
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.450
CHEMBL4625 Apoptosis regulator Bcl-X Homo sapiens 0.393
CHEMBL2016 Coagulation factor IX Homo sapiens 0.320
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.297
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.273
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.222
CHEMBL1667665 Transient receptor potential M8 protein Canis familiaris 0.221



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.845
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.765
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.620
CHEMBL2758 Mannose-6-phosphate isomerase Homo sapiens 0.564
CHEMBL3142 DNA-dependent protein kinase Homo sapiens 0.564
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.467
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.391
CHEMBL1900 Aldose reductase Homo sapiens 0.349
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.268
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.257
CHEMBL6113 Phosphoethanolamine/phosphocholine phosphatase Homo sapiens 0.206

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
184.3 184.0347 3.89 0 28.24 -


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
- - 4.49 4.49 3 13 0.51

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
ChEBI 23681
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
PubChem 3023
PubChem: Thomson Pharma 15265700
SureChEMBL SCHEMBL13294
ZINC ZINC01482032

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