Detailed information for compound 282821

Basic information

Technical information
  • TDR Targets ID: 282821
  • Name: 1-(2-diethylaminoethylamino)-4-(methylsulfany lmethyl)thioxanthen-9-one
  • MW: 386.574 | Formula: C21H26N2OS2
  • H donors: 1 H acceptors: 1 LogP: 5.26 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCc1ccc(c2c1sc1ccccc1c2=O)NCCN(CC)CC
  • InChi: 1S/C21H26N2OS2/c1-4-23(5-2)13-12-22-17-11-10-15(14-25-3)21-19(17)20(24)16-8-6-7-9-18(16)26-21/h6-11,22H,4-5,12-14H2,1-3H3
  • InChiKey: ZUSNBRXJEIEXPH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2-diethylaminoethylamino)-4-[(methylthio)methyl]-9-thioxanthenone
  • 1-(2-diethylaminoethylamino)-4-[(methylthio)methyl]thioxanthen-9-one

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
Toxoplasma gondii hypothetical protein 0.0049 0.0156 0.0587
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.0641 0.2408
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0162 0.3642
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0232 0.5202
Schistosoma mansoni hypothetical protein 0.0109 0.0469 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0301 0.146 0.5483
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0007 0.0028
Echinococcus granulosus dna polymerase kappa 0.002 0.0007 0.0158
Trypanosoma brucei unspecified product 0.002 0.0007 0.0028
Schistosoma mansoni transcription factor LCR-F1 0.0109 0.0469 1
Mycobacterium ulcerans hypothetical protein 0.0158 0.0724 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0007 0.0166
Echinococcus granulosus transcription factor eb 0.0105 0.0448 0.9555
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0007 0.0102
Trypanosoma brucei telomerase reverse transcriptase 0.0534 0.2663 1
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0232 0.032
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0104 0.0445 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0301 0.146 0.5483
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0007 0.0028
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0124 0.0466
Echinococcus granulosus tar DNA binding protein 0.0063 0.0232 0.4941
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0007 0.0102
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0007 0.0102
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0162 0.0224
Loa Loa (eye worm) hypothetical protein 0.0034 0.0081 0.1818
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0007 0.0158
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0232 0.4941
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0007 0.0102
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0007 0.0028
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0007 0.0028
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0007 0.0028
Entamoeba histolytica hypothetical protein 0.0109 0.0469 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0162 0.3642
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0105 0.0448 0.0618
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0007 0.0028
Brugia malayi hypothetical protein 0.0109 0.0469 0.0647
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0007 0.0028
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0007 0.0028
Leishmania major mitochondrial DNA polymerase beta 0.0301 0.146 0.5483
Loa Loa (eye worm) hypothetical protein 0.0104 0.0445 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0007 0.0028
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0007 0.001
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0232 0.0582
Giardia lamblia DINP protein human, muc B family 0.002 0.0007 0.0028
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0007 0.0028
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0007 0.0028
Leishmania major DNA polymerase kappa, putative 0.002 0.0007 0.0028
Echinococcus multilocularis dna polymerase kappa 0.002 0.0007 0.0019
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0007 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0007 0.0158
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0007 0.0158
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0007 0.0028
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0124 0.0466
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0301 0.146 0.5483
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0232 0.4941
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0232 0.4941
Loa Loa (eye worm) RNA binding protein 0.0063 0.0232 0.5202
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0007 0.0166
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.0641 0.2408
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0232 0.4941
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0007 0.0019
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0007 0.0028
Echinococcus granulosus dna polymerase eta 0.002 0.0007 0.0158
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0162 0.0224
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0142 0.0641 0.2408
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0007 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0052 0.0172 0.0646
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0007 0.0028
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0007 0.0028
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0007 0.0158
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0007 0.0028
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0124 0.0466
Echinococcus multilocularis transcription factor eb 0.0105 0.0448 0.1125
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0007 0.0028
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0007 0.0028
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Brugia malayi TAR-binding protein 0.0063 0.0232 0.032
Leishmania major telomerase reverse transcriptase, putative 0.0534 0.2663 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0124 0.0466
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0109 0.0469 1
Entamoeba histolytica hypothetical protein 0.0109 0.0469 1
Brugia malayi RNA binding protein 0.0063 0.0232 0.032
Echinococcus multilocularis dna polymerase eta 0.002 0.0007 0.0019
Mycobacterium tuberculosis Conserved hypothetical protein 0.0158 0.0724 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0788 0.3979 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0534 0.2663 1
Entamoeba histolytica hypothetical protein 0.0109 0.0469 1
Leishmania major DNA polymerase eta, putative 0.002 0.0007 0.0028
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0007 0.0028
Brugia malayi Telomerase reverse transcriptase 0.142 0.7243 1
Schistosoma mansoni hypothetical protein 0.0034 0.0081 0.1727
Giardia lamblia Telomerase catalytic subunit 0.0534 0.2663 1
Plasmodium falciparum telomerase reverse transcriptase 0.0534 0.2663 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0007 0.001
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0534 0.2663 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0534 0.2663 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0007 0.0028
Entamoeba histolytica hypothetical protein 0.0109 0.0469 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.0534 0.2663 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0081 0.0112
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0232 0.5202
Schistosoma mansoni DNA polymerase eta 0.002 0.0007 0.0158
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0109 0.0469 0.1178
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0232 0.4941

Activities

Activity type Activity value Assay description Source Reference
T/C (functional) = 10 % Compound was tested for in vivo growth inhibition of pancreatic ductal adenocarcinoma (Panc 03) in mice, expressed as antitumour efficacy; range is 0-10 ChEMBL. 8145227
T/C (functional) = 10 % Compound was tested for in vivo growth inhibition of pancreatic ductal adenocarcinoma (Panc 03) in mice, expressed as antitumour efficacy; range is 0-10 ChEMBL. 8145227

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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