Detailed information for compound 337504

Basic information

Technical information
  • TDR Targets ID: 337504
  • Name: 5-anilino-2-(hydroxymethyl)-1-benzothiophene- 4,7-dione
  • MW: 285.318 | Formula: C15H11NO3S
  • H donors: 2 H acceptors: 3 LogP: 2.36 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1sc2c(c1)C(=O)C(=CC2=O)Nc1ccccc1
  • InChi: 1S/C15H11NO3S/c17-8-10-6-11-14(19)12(7-13(18)15(11)20-10)16-9-4-2-1-3-5-9/h1-7,16-17H,8H2
  • InChiKey: GOUVLWMLYOCZQC-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-anilino-2-(hydroxymethyl)benzothiophene-4,7-dione
  • 2-(hydroxymethyl)-5-phenylazanyl-1-benzothiophene-4,7-dione
  • 5-anilino-2-methylol-benzothiophene-4,7-quinone
  • 2-Hydroxymethyl-5-phenylamino-benzo[b]thiophene-4,7-dione
  • AIDS-326388
  • AIDS326388

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0289 1 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0251 0.8536 0.8536
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0047 0.0534 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0047 0.0534 0.5
Echinococcus multilocularis cyclin dependent kinase 5 0.0047 0.0534 0.0872
Echinococcus multilocularis cyclin dependent kinase 1 0.0047 0.0534 0.0872
Echinococcus granulosus myotubularin protein 13 0.0039 0.0254 0.0414
Entamoeba histolytica cell division protein kinase 2, putative 0.0047 0.0534 0.5
Plasmodium falciparum protein kinase 5 0.0047 0.0534 0.5
Plasmodium vivax protein kinase Crk2 0.0047 0.0534 0.5
Brugia malayi map kinase activated protein kinase protein 2 0.019 0.6129 0.6288
Echinococcus granulosus cyclin dependent kinase 5 0.0047 0.0534 0.0872
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0534 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0534 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0047 0.0534 0.0872
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0534 0.0548
Trypanosoma cruzi cdc2-related kinase 3 0.0047 0.0534 0.5
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0047 0.0534 0.5
Loa Loa (eye worm) hypothetical protein 0.025 0.8462 0.8462
Echinococcus multilocularis cyclin dependent kinase 0.0047 0.0534 0.0872
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0534 0.5
Echinococcus granulosus MAP kinase activated protein kinase 2 0.019 0.6129 1
Echinococcus multilocularis myotubularin protein 13 0.0039 0.0254 0.0414
Brugia malayi Protein kinase domain containing protein 0.0047 0.0534 0.0548
Giardia lamblia Kinase, CMGC CDK 0.0047 0.0534 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0047 0.0534 0.0534
Loa Loa (eye worm) hypothetical protein 0.0039 0.0254 0.0254
Echinococcus granulosus cyclin dependent kinase 1 0.0047 0.0534 0.0872
Onchocerca volvulus 0.0281 0.9672 0.7864
Trypanosoma brucei cdc2-related kinase 1 0.0047 0.0534 0.5
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0047 0.0534 0.5
Brugia malayi C1-like domain containing protein 0.0282 0.9746 1
Trypanosoma brucei cdc2-related kinase 3 0.0047 0.0534 0.5
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.019 0.6129 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0047 0.0534 0.0872
Schistosoma mansoni serine/threonine protein kinase 0.019 0.6129 0.6288
Loa Loa (eye worm) hypothetical protein 0.0281 0.9672 0.9672
Schistosoma mansoni vav2 0.0039 0.0254 0.0261
Brugia malayi Pleckstrin Homology Domain 0.0039 0.0254 0.0261
Schistosoma mansoni protein kinase C mu 0.0282 0.9746 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0047 0.0534 0.5
Echinococcus granulosus cyclin dependent kinase 0.0047 0.0534 0.0872
Loa Loa (eye worm) hypothetical protein 0.0045 0.046 0.046
Loa Loa (eye worm) hypothetical protein 0.025 0.8462 0.8462
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0047 0.0534 0.0534
Trypanosoma cruzi cdc2-related kinase 1 0.0047 0.0534 0.5
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0282 0.9746 1
Giardia lamblia Kinase, CMGC CDK 0.0047 0.0534 0.5
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.019 0.6129 0.6129
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0534 0.0548
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0282 0.9746 0.9746
Trypanosoma cruzi cdc2-related kinase 1 0.0047 0.0534 0.5
Brugia malayi cell division control protein 2 homolog 0.0047 0.0534 0.0548
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0047 0.0534 0.0534

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.8 ug ml-1 In vitro minimum inhibitory concentration against Candida tropicalis Berkout KCCM 50662 strain at 37 degree C after 1 day of treatment ChEMBL. 15863328
MIC (functional) = 0.8 ug ml-1 In vitro minimum inhibitory concentration against Aspergillus niger KCTC 1231 strain at 37 degree C after 2 day of treatment ChEMBL. 15863328
MIC (functional) = 6.3 ug ml-1 In vitro minimum inhibitory concentration against Candida krusei Berkout KCCM 11655 strain at 37 degree C after 1 day of treatment ChEMBL. 15863328
MIC (functional) = 50 ug ml-1 In vitro minimum inhibitory concentration against Candida albicans Berkout KCCM 50235 strain at 37 degree C after 1 day of treatment ChEMBL. 15863328
MIC (functional) = 50 ug ml-1 In vitro minimum inhibitory concentration against Candida albicans Berkout KCCM 50235 strain at 37 degree C after 1 day of treatment ChEMBL. 15863328

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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