Detailed information for compound 522997

Basic information

Technical information
  • TDR Targets ID: 522997
  • Name: 2-(4-methylsulfanylphenyl)guanidine
  • MW: 181.258 | Formula: C8H11N3S
  • H donors: 2 H acceptors: 0 LogP: 1.13 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccc(cc1)NC(=N)N
  • InChi: 1S/C8H11N3S/c1-12-7-4-2-6(3-5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
  • InChiKey: PXPJBRRHUBMGLQ-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-(methylthio)phenyl]guanidine

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
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.000433847 1 1
Leishmania major cytochrome p450-like protein 0.000406623 0.903603 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.000433847 1 1
Brugia malayi brahma associated protein 60 kDa 0.000433847 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.000406623 0.903603 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.000406623 0.903603 0.903603
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.000433847 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.000406623 0.903603 0.903603
Plasmodium vivax hypothetical protein, conserved 0.000433847 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.000406623 0.903603 1
Chlamydia trachomatis SWIB complex protein 0.000433847 1 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.000433847 1 1
Brugia malayi Cytochrome P450 family protein 0.000406623 0.903603 0.903603
Echinococcus multilocularis SWI:SNF matrix associated 0.000433847 1 1
Loa Loa (eye worm) brahma associated protein 0.000433847 1 1
Schistosoma mansoni brg-1 associated factor 0.000433847 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.000433847 1 1
Schistosoma mansoni hypothetical protein 0.000433847 1 1
Trypanosoma cruzi cytochrome P450, putative 0.000406623 0.903603 1
Schistosoma mansoni hypothetical protein 0.000433847 1 1
Chlamydia trachomatis DNA topoisomerase I 0.000433847 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.000433847 1 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.000433847 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.000433847 1 1
Loa Loa (eye worm) CYP4Cod1 0.000406623 0.903603 0.903603
Brugia malayi Cytochrome P450 family protein 0.000406623 0.903603 0.903603
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.000433847 1 1
Schistosoma mansoni hypothetical protein 0.000433847 1 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.000433847 1 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.000433847 1 1
Trypanosoma brucei cytochrome P450, putative 0.000406623 0.903603 1
Loa Loa (eye worm) hypothetical protein 0.000266707 0.408177 0.408177
Echinococcus granulosus Upstream activation factor subunit UAF30 0.000433847 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.000433847 1 1
Brugia malayi brahma associated protein 60 kDa 0.000433847 1 1
Onchocerca volvulus 0.000433847 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.3 uM Antiplasmodial activity against Plasmodium falciparum K1 by [3H]hypoxanthine incorporation assay ChEMBL. 18247550
IC50 (functional) = 1.3 uM Antiplasmodial activity against Plasmodium falciparum K1 by [3H]hypoxanthine incorporation assay ChEMBL. 18247550
IC50 (functional) = 5.9 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 ChEMBL. 18247550
IC50 (functional) = 5.9 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 ChEMBL. 18247550
IC50 (ADMET) = 239.7 uM Cytotoxicity against rat L6 cells ChEMBL. 18247550

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 18247550
Plasmodium falciparum ChEMBL23 18247550

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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