Detailed information for compound 272691

Basic information

Technical information
  • TDR Targets ID: 272691
  • Name: 1,4-dimethyl-2-[3-(4-methylpiperazin-1-yl)pro pylamino]benzo[e][1,3]benzothiazol-1-ium-5-ol
  • MW: 385.546 | Formula: C21H29N4OS+
  • H donors: 2 H acceptors: 1 LogP: 4.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)CCCNc1sc2c([n+]1C)c1ccccc1c(c2C)O
  • InChi: 1S/C21H28N4OS/c1-15-19(26)17-8-5-4-7-16(17)18-20(15)27-21(24(18)3)22-9-6-10-25-13-11-23(2)12-14-25/h4-5,7-8,26H,6,9-14H2,1-3H3/p+1
  • InChiKey: MENKDXKIGJOLSE-UHFFFAOYSA-O  

Network

Hover on a compound node to display the structore

Synonyms

  • 1,4-dimethyl-2-[3-(4-methyl-1-piperazinyl)propylamino]-5-benzo[e][1,3]benzothiazol-1-iumol
  • 1,4-dimethyl-2-[3-(4-methylpiperazino)propylamino]benzo[e][1,3]benzothiazol-1-ium-5-ol

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 multilocularis kelch ECH associated protein 1 0.0232 0.4854 0.4854
Echinococcus granulosus kelch protein 12 0.0001 0.0001 0.0001
Brugia malayi Kelch-like protein X 0.0001 0.0001 0.0001
Onchocerca volvulus 0.0001 0 0.5
Echinococcus granulosus kelch protein 3 0.0001 0.0001 0.0001
Loa Loa (eye worm) Klhl5 protein 0.0001 0.0001 1
Brugia malayi BTB/POZ domain containing protein 0.0001 0.0001 0.0001
Echinococcus granulosus kelch ECH associated protein 1 0.0232 0.4854 0.4854
Schistosoma mansoni hypothetical protein 0.0001 0.0001 0.0001
Schistosoma mansoni hypothetical protein 0.0001 0.0001 0.0001
Echinococcus multilocularis ectoderm neural cortex protein 1 0.0001 0.0001 0.0001
Entamoeba histolytica hypothetical protein 0.0476 1 0.5
Onchocerca volvulus 0.0001 0 0.5
Schistosoma mansoni hypothetical protein 0.0001 0.0001 0.0001
Echinococcus multilocularis Kelch repeat type 1 0.0232 0.4868 0.4868
Echinococcus multilocularis kelch protein 12 0.0001 0.0001 0.0001
Schistosoma mansoni hypothetical protein 0.0232 0.4868 0.4868
Echinococcus granulosus kelch ECH associated protein 1 like 0.0232 0.4854 0.4854
Echinococcus granulosus kelch ECH associated protein 1 like 0.0232 0.4854 0.4854
Brugia malayi Kelch motif family protein 0.0001 0.0001 0.0001
Echinococcus granulosus kelch protein 18 0.0001 0.0001 0.0001
Onchocerca volvulus 0.0001 0 0.5
Entamoeba histolytica hypothetical protein 0.0476 1 0.5
Entamoeba histolytica hypothetical protein 0.0476 1 0.5
Entamoeba histolytica hypothetical protein 0.0476 1 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0476 1 1
Brugia malayi Kelch motif family protein 0.0001 0.0001 0.0001
Schistosoma mansoni hypothetical protein 0.0476 1 1
Echinococcus granulosus kelch protein 10 0.0001 0.0001 0.0001
Loa Loa (eye worm) ring canal kelch protein 0.0001 0.0001 1
Onchocerca volvulus 0.0001 0 0.5
Schistosoma mansoni hypothetical protein 0.0001 0.0001 0.0001
Echinococcus multilocularis kelch protein 3 0.0001 0.0001 0.0001
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0476 1 1
Echinococcus granulosus ectoderm neural cortex protein 1 0.0001 0.0001 0.0001
Schistosoma mansoni hypothetical protein 0.0001 0.0001 0.0001
Echinococcus multilocularis kelch protein 10 0.0001 0.0001 0.0001
Schistosoma mansoni hypothetical protein 0.0001 0.0001 0.0001
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0476 1 1
Schistosoma mansoni hypothetical protein 0.0001 0.0001 0.0001
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0001 0.0001 1
Echinococcus multilocularis kelch ECH associated protein 1 0.0232 0.4854 0.4854
Echinococcus multilocularis kelch protein 18 0.0001 0.0001 0.0001

Activities

Activity type Activity value Assay description Source Reference
Concentration (functional) = 100 uM Minimum concentration producing complete lysis of all trypanosomes within 30 min at 37 degrees C in vitro in the presence of bovine serum albumin. ChEMBL. 7097719
Max dose (functional) = 100 mg kg-1 Maximum tolerated (nonfatal) intraperitoneal dose tested in mice infected with Trypanosoma brucei. ChEMBL. 7097719
Min lytic concentration (functional) = 100 uM Minimum concentration producing complete lysis of all trypanosomes within 30 min at 37 degrees C in vitro ChEMBL. 7097719

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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