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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
CHEMBL1667665 Transient receptor potential M8 protein Canis familiaris 0.947
CHEMBL3142 DNA-dependent protein kinase Homo sapiens 0.940
CHEMBL2016 Coagulation factor IX Homo sapiens 0.866
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.858
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.784
CHEMBL1900 Aldose reductase Homo sapiens 0.778
CHEMBL3351 Acetyl-CoA carboxylase 1 Homo sapiens 0.695
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.665
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.588
CHEMBL4829 Acetyl-CoA carboxylase 2 Homo sapiens 0.446
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.417
CHEMBL3122 Alpha-1b adrenergic receptor Mesocricetus auratus 0.389
CHEMBL4625 Apoptosis regulator Bcl-X Homo sapiens 0.365
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.282
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.239
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.223



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1667665 Transient receptor potential M8 protein Canis familiaris 0.843
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.811
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.732
CHEMBL3142 DNA-dependent protein kinase Homo sapiens 0.729
CHEMBL2016 Coagulation factor IX Homo sapiens 0.665
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.573
CHEMBL3351 Acetyl-CoA carboxylase 1 Homo sapiens 0.488
CHEMBL2758 Mannose-6-phosphate isomerase Homo sapiens 0.482
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.420
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.327
CHEMBL1900 Aldose reductase Homo sapiens 0.299
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.273
CHEMBL4829 Acetyl-CoA carboxylase 2 Homo sapiens 0.255
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.217

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
eMolecules 499035
FDA SRS Z3D4AJ1R48
IBM Patent System 2C9F52F104ACF7F4C25005EAE2A3FCEB
IBM Patents US5286589 EP0182744A2 EP0117961B1 US5888434 US5372734 US5302769 US4888255 US4258182 US4957946 US4463096 US5952208 EP0879868A2 US4340537 US5208278 US5464924 EP0536896B1 EP0993465A1 WO2000042122A1 US5545734 US4904426 EP0323132A2 US4045413 US5854299 US4043960 WO1995007310A1 US4530992 US5385799 US4294996 US4659670 EP0821982A2 WO1998043250A1 US4992204 US4338388 EP0265373B1 EP0606858A1 US4380554 US5855819 US5707768 US4124514 US4376220 EP0192492B1 WO1999000396A1 US5227101 US5852023 US5707557 US5205968 US5341313 US5721084 EP0192492A2 US5064580 EP0778501A1 US5807974 US5925366 US4395545 US4142036 EP0257701A1 US5409599 EP0606858B1 US5034294 EP0017769A1 US4039606 EP0548772B1 EP0294333B1 US3957725 US4861810 EP0499468A2 US2719155 US4284789 EP0821982A3 US4567280 WO2000010990A2 US5604065 US5493011 US5358869 WO1996019240A1 US4392945 US4045410 US5846813 EP0735055A2 EP0879868A3 US5840980 US4954229 WO1995020637A2 US5492784 US4297426 US4557978 US5403936 US5489495 US4004849 US4229583 US4119777 EP0429688A1 WO1999014291A2 US5043112 EP0825207A3 US4861932 EP0436508A2 US3952014 US6124130 US5876864
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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