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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

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

Structural Alerts

There are no structural alerts for CHEMBL219828

Alternate Forms of Compound in ChEMBL


CHEMBL219828

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 0.962
CHEMBL1667665 Transient receptor potential M8 protein Canis familiaris 0.948
CHEMBL2016 Coagulation factor IX Homo sapiens 0.806
CHEMBL1900 Aldose reductase Homo sapiens 0.785
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.781
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.749
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.671
CHEMBL3351 Acetyl-CoA carboxylase 1 Homo sapiens 0.631
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.601
CHEMBL4829 Acetyl-CoA carboxylase 2 Homo sapiens 0.430
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.399
CHEMBL3122 Alpha-1b adrenergic receptor Mesocricetus auratus 0.396
CHEMBL4625 Apoptosis regulator Bcl-X Homo sapiens 0.357
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.288
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.245
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.207
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.200



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1667665 Transient receptor potential M8 protein Canis familiaris 0.848
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.818
CHEMBL3142 DNA-dependent protein kinase Homo sapiens 0.782
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.730
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.582
CHEMBL2758 Mannose-6-phosphate isomerase Homo sapiens 0.516
CHEMBL2016 Coagulation factor IX Homo sapiens 0.493
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.428
CHEMBL3351 Acetyl-CoA carboxylase 1 Homo sapiens 0.422
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.324
CHEMBL1900 Aldose reductase Homo sapiens 0.306
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.249
CHEMBL4829 Acetyl-CoA carboxylase 2 Homo sapiens 0.237
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.224

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

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
DSSTox DTXSID0047741
eMolecules 499035
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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