Detailed information for compound 943651

Basic information

Technical information
  • TDR Targets ID: 943651
  • Name: 1-benzothiophene-5-carbaldehyde
  • MW: 162.208 | Formula: C9H6OS
  • H donors: 0 H acceptors: 1 LogP: 2.4 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1ccc2c(c1)ccs2
  • InChi: 1S/C9H6OS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H
  • InChiKey: QHHRWAPVYHRAJA-UHFFFAOYSA-N  

Network

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Synonyms

  • benzothiophene-5-carbaldehyde
  • 5-benzothiophenecarboxaldehyde
  • 10133-30-9
  • Benzo(b)thiophene-5-carboxaldehyde
  • CC 24804
  • Benzo[b]thiophene-5-carboxaldehyde
  • ZINC02547786

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily A, polypeptide 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily A, polypeptide 6 494 aa 485 aa 32.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis cyclins, putative 0.011 0.3839 1
Trichomonas vaginalis cyclins, putative 0.0082 0.2069 0.539
Leishmania major cyclin 0.011 0.3839 0.5
Giardia lamblia G2/mitotic-specific cyclin B 0.011 0.3839 1
Trypanosoma cruzi cyclin 6, putative 0.011 0.3839 0.5
Trichomonas vaginalis cyclin B, putative 0.0082 0.2069 0.539
Trichomonas vaginalis cyclin B, putative 0.011 0.3839 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0209 1 1
Toxoplasma gondii hypothetical protein 0.0062 0.0848 0.5
Trichomonas vaginalis cyclin D, putative 0.0082 0.2069 0.539
Trichomonas vaginalis cyclin B, putative 0.011 0.3839 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.2069 0.539
Trichomonas vaginalis cyclin B, putative 0.011 0.3839 1
Trichomonas vaginalis cyclins, putative 0.011 0.3839 1
Trypanosoma brucei mitotic cyclin 6 0.011 0.3839 0.5
Trichomonas vaginalis cyclin B3, putative 0.0082 0.2069 0.539
Onchocerca volvulus 0.011 0.3839 0.5
Trypanosoma cruzi cyclin, putative 0.011 0.3839 0.5
Trichomonas vaginalis cyclin A, putative 0.011 0.3839 1
Trichomonas vaginalis cyclins, putative 0.011 0.3839 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0209 1 1
Echinococcus multilocularis cyclin B 0.011 0.3839 0.2232
Schistosoma mansoni cyclin B3 0.0209 1 1
Trichomonas vaginalis cyclin D, putative 0.0082 0.2069 0.539
Echinococcus granulosus cyclin B 0.011 0.3839 0.2232
Loa Loa (eye worm) cyclin domain-containing protein 0.0209 1 1
Entamoeba histolytica cyclin, putative 0.011 0.3839 1
Trichomonas vaginalis cyclins, putative 0.011 0.3839 1
Trichomonas vaginalis cyclin B, putative 0.011 0.3839 1
Plasmodium falciparum cyclin 0.0082 0.2069 0.5
Trypanosoma cruzi CYC2-like cyclin, putative 0.011 0.3839 0.5
Trypanosoma cruzi cyclin, putative 0.011 0.3839 0.5
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.011 0.3839 0.5
Schistosoma mansoni cyclin B 0.011 0.3839 0.2232

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.9 uM Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay ChEMBL. 25458499
Inhibition (binding) Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 30 mins prior to substrate addition measured after 10 mins by fluorescence assay ChEMBL. 25458499

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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