Detailed information for compound 58564

Basic information

Technical information
  • TDR Targets ID: 58564
  • Name: 5-(3-bromoanilino)-2-methyl-1,3-benzothiazole -4,7-dione
  • MW: 349.202 | Formula: C14H9BrN2O2S
  • H donors: 1 H acceptors: 3 LogP: 3.99 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)NC1=CC(=O)c2c(C1=O)nc(s2)C
  • InChi: 1S/C14H9BrN2O2S/c1-7-16-12-13(19)10(6-11(18)14(12)20-7)17-9-4-2-3-8(15)5-9/h2-6,17H,1H3
  • InChiKey: SKMTYRUYDHIDHG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(3-bromophenyl)amino]-2-methyl-1,3-benzothiazole-4,7-dione
  • 5-(3-bromoanilino)-2-methyl-1,3-benzothiazole-4,7-quinone
  • 5-[(3-bromophenyl)amino]-2-methyl-1,3-benzothiazole-4,7-quinone
  • 5-[(3-Bromophenyl)amino]-2-methylbenzothiazole-4,7-dione
  • AIDS-097152
  • AIDS097152

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
Echinococcus granulosus Dipeptidyl peptidase 9 0.1916 0.5772 0.5772
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0329 0 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1916 0.5772 0.5772
Entamoeba histolytica prolyl oligopeptidase family protein 0.0329 0 0.5
Brugia malayi prolyl oligopeptidase family protein 0.1916 0.5772 0.5772
Loa Loa (eye worm) prolyl oligopeptidase 0.3078 1 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0329 0 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3078 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0329 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1916 0.5772 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0329 0 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1916 0.5772 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0367 0.0137 0.0137
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1916 0.5772 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0329 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0329 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3078 1 1
Mycobacterium tuberculosis Probable peptidase 0.0329 0 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1916 0.5772 0.5772
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0367 0.0137 0.0137
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3078 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1916 0.5772 1
Plasmodium falciparum peptidase, putative 0.0329 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0849 0.1891 0.1891
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1916 0.5772 1
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0329 0 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0329 0 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3078 1 1
Brugia malayi hypothetical protein 0.1067 0.2684 0.2684
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1396 0.3881 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0329 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1067 0.2684 0.2684
Giardia lamblia Alanyl dipeptidyl peptidase 0.0329 0 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0367 0.0137 0.0137
Giardia lamblia Alanyl dipeptidyl peptidase 0.0329 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0329 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0329 0 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0329 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 15 ug ml-1 In vitro cytotoxicity against HepG2 cells (Hepatocarcinoma from ATCC) by MTT assay ChEMBL. 10915058
IC50 (functional) = 15 ug ml-1 In vitro cytotoxicity against HepG2 cells (Hepatocarcinoma from ATCC) by MTT assay ChEMBL. 10915058
MIC (functional) = 0.8 ug ml-1 Antifungal activity against Candida tropicalis ATCC 28775 ChEMBL. 10915058
MIC (functional) = 6.3 ug ml-1 Antifungal activity against Candida krusei ATCC 749 ChEMBL. 10915058
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Candida albicans ATCC 10231 ChEMBL. 10915058
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Aspergillus niger KCTC 1231 ChEMBL. 10915058
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Candida albicans ATCC 10231 ChEMBL. 10915058

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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