Detailed information for compound 337442

Basic information

Technical information
  • TDR Targets ID: 337442
  • Name: 5-(4-chloroanilino)-2-(hydroxymethyl)-1-benzo thiophene-4,7-dione
  • MW: 319.763 | Formula: C15H10ClNO3S
  • H donors: 2 H acceptors: 3 LogP: 2.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1sc2c(c1)C(=O)C(=CC2=O)Nc1ccc(cc1)Cl
  • InChi: 1S/C15H10ClNO3S/c16-8-1-3-9(4-2-8)17-12-6-13(19)15-11(14(12)20)5-10(7-18)21-15/h1-6,17-18H,7H2
  • InChiKey: GIFUSTIHQPBVFJ-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-(4-chloroanilino)-2-(hydroxymethyl)benzothiophene-4,7-dione
  • 5-[(4-chlorophenyl)amino]-2-(hydroxymethyl)-1-benzothiophene-4,7-dione
  • 5-(4-chloroanilino)-2-methylol-benzothiophene-4,7-quinone
  • AIDS326390
  • 5-(4-Chloro-phenylamino)-2-hydroxymethyl-benzo[b]thiophene-4,7-dione
  • AIDS-326390

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
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0141 0.7436 1
Echinococcus granulosus adenosylhomocysteinase 0.0141 0.7436 0.7436
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0141 0.7436 0.7436
Onchocerca volvulus Adenosine deaminase homolog 0.017 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0141 0.7436 1
Entamoeba histolytica adenosylhomocysteinase, putative 0.0141 0.7436 0.7436
Entamoeba histolytica adenosine deaminase, putative 0.017 1 1
Leishmania major adenine aminohydrolase 0.017 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.017 1 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.5169 0.5169
Trichomonas vaginalis adenosine deaminase, putative 0.017 1 1
Entamoeba histolytica adenosine deaminase, putative 0.017 1 1
Plasmodium vivax adenosine deaminase, putative 0.017 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0141 0.7436 0.7436
Schistosoma mansoni adenosine deaminase 0.017 1 1
Echinococcus granulosus adenosine deaminase 0.017 1 1
Mycobacterium ulcerans adenosine deaminase 0.017 1 1
Plasmodium falciparum adenosylhomocysteinase 0.0141 0.7436 0.7436
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0141 0.7436 1
Schistosoma mansoni adenosylhomocysteinase 0.0087 0.276 0.276
Loa Loa (eye worm) hypothetical protein 0.0115 0.5169 0.5169
Schistosoma mansoni adenosine deaminase-related 0.017 1 1
Loa Loa (eye worm) hypothetical protein 0.017 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.017 1 1
Brugia malayi Adenosylhomocysteinase 0.0141 0.7436 0.7436
Loa Loa (eye worm) adenosylhomocysteinase 0.0141 0.7436 0.7436
Echinococcus multilocularis adenosylhomocysteinase 0.0141 0.7436 0.7436
Toxoplasma gondii adenosylhomocysteinase, putative 0.0141 0.7436 0.7436
Leishmania major S-adenosylhomocysteine hydrolase 0.0141 0.7436 0.7436
Schistosoma mansoni adenosylhomocysteinase 0.0087 0.276 0.276
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0141 0.7436 0.7436
Schistosoma mansoni adenosylhomocysteinase 0.0087 0.276 0.276
Loa Loa (eye worm) hypothetical protein 0.0115 0.5169 0.5169
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.017 1 1
Echinococcus multilocularis adenosine deaminase 0.017 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0087 0.276 0.276
Plasmodium falciparum adenosine deaminase 0.017 1 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.5169 0.5169
Trichomonas vaginalis adenosine deaminase, putative 0.017 1 1
Treponema pallidum adenosine deaminase 0.017 1 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.017 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 12.5 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) > 25 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) = 25 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) > 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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