Detailed information for compound 455566

Basic information

Technical information
  • TDR Targets ID: 455566
  • Name: 1-benzyl-4-prop-2-enylsulfanylpyrazolo[3,4-d] pyrimidine
  • MW: 282.363 | Formula: C15H14N4S
  • H donors: 0 H acceptors: 3 LogP: 3.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCSc1ncnc2c1cnn2Cc1ccccc1
  • InChi: 1S/C15H14N4S/c1-2-8-20-15-13-9-18-19(14(13)16-11-17-15)10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2
  • InChiKey: BFZJIJHLVIDJBA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-allylsulfanyl-1-benzyl-pyrazolo[3,4-d]pyrimidine
  • 4-(allylthio)-1-benzylpyrazolo[3,4-d]pyrimidine
  • 1-(phenylmethyl)-4-prop-2-enylsulfanyl-pyrazolo[3,4-d]pyrimidine
  • 4-(allylthio)-1-benzyl-pyrazolo[3,4-d]pyrimidine
  • 1-(phenylmethyl)-4-prop-2-enylsulfanylpyrazolo[4,5-e]pyrimidine
  • 4-allylsulfanyl-1-(phenylmethyl)pyrazolo[4,5-e]pyrimidine
  • 4-(allylthio)-1-(phenylmethyl)pyrazolo[4,5-e]pyrimidine
  • 4-(allylthio)-1-(benzyl)pyrazolo[4,5-e]pyrimidine
  • 1-(phenylmethyl)-4-prop-2-enylsulfanyl-pyrazolo[4,5-e]pyrimidine

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 UMP-CMP kinase, mitochondrial, putative 0.0142 0.2301 0.3179
Brugia malayi MH2 domain containing protein 0.0128 0.1992 0.2808
Toxoplasma gondii thymidylate kinase 0.0362 0.7093 1
Schistosoma mansoni inositol monophosphatase 0.004 0.0067 0.0094
Entamoeba histolytica Thymidylate kinase, putative 0.0362 0.7093 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0196 0.0184
Echinococcus multilocularis neuropeptide receptor A26 0.0495 1 1
Loa Loa (eye worm) thymidylate kinase 0.0362 0.7093 1
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0362 0.7093 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0153 0.2541 0.3522
Trypanosoma brucei thymidylate kinase, putative 0.0362 0.7093 1
Trypanosoma cruzi thymidylate kinase, putative 0.0362 0.7093 1
Schistosoma mansoni thymidylate kinase 0.0362 0.7093 1
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0362 0.7093 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0045 0.0196 0.0184
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0368 0.0519
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0196 0.0184
Trypanosoma brucei thymidylate kinase, putative 0.0362 0.7093 1
Echinococcus multilocularis neuropeptide s receptor 0.0495 1 1
Onchocerca volvulus Putative thymidylate kinase 0.0362 0.7093 0.5
Schistosoma mansoni thymidylate kinase 0.0362 0.7093 1
Trichomonas vaginalis thymidylate kinase, putative 0.0362 0.7093 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0323 0.6255 0.8807
Schistosoma mansoni inositol monophosphatase 0.004 0.0067 0.0094
Toxoplasma gondii hypothetical protein 0.0052 0.0342 0.0391
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0368 0.0519
Chlamydia trachomatis thymidylate kinase 0.0362 0.7093 0.5
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0142 0.2301 0.3179
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0153 0.2541 0.3522
Echinococcus granulosus neuropeptide receptor A26 0.0495 1 1
Trichomonas vaginalis thymidylate kinase, putative 0.0362 0.7093 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0196 0.0184
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.1992 0.2808
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0153 0.2541 0.3522
Echinococcus multilocularis thymidylate kinase 0.0362 0.7093 0.7074
Leishmania major hypothetical protein, conserved 0.0142 0.2301 0.3179
Mycobacterium ulcerans hypothetical protein 0.017 0.2918 0.4058
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0368 0.0519
Schistosoma mansoni hypothetical protein 0.0362 0.7093 1
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.1992 0.2808
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0055 0.0413 0.0492
Leishmania major mitochondrial DNA polymerase beta 0.0323 0.6255 0.8807
Mycobacterium ulcerans thymidylate kinase 0.0362 0.7093 1
Treponema pallidum thymidylate kinase (tmk) 0.0362 0.7093 0.5
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0362 0.7093 0.5
Loa Loa (eye worm) inositol-1 0.004 0.0067 0.0094
Echinococcus granulosus thymidylate kinase 0.0362 0.7093 0.7074
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0323 0.6255 0.8807
Loa Loa (eye worm) hypothetical protein 0.0053 0.0368 0.0519
Brugia malayi Inositol-1 0.004 0.0067 0.0094
Giardia lamblia CDC8 0.0362 0.7093 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0323 0.6255 0.8807
Plasmodium falciparum thymidylate kinase 0.0362 0.7093 0.5
Brugia malayi thymidylate kinase 0.0362 0.7093 1
Leishmania major thymidylate kinase-like protein 0.0362 0.7093 1
Plasmodium vivax thymidylate kinase, putative 0.0362 0.7093 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0362 0.7093 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 32 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ChEMBL. 17239593
MIC (functional) = 32 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ChEMBL. 17239593

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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