Detailed information for compound 339973

Basic information

Technical information
  • TDR Targets ID: 339973
  • Name: [(E)-(3-nitrophenyl)methylideneamino]thiourea
  • MW: 224.24 | Formula: C8H8N4O2S
  • H donors: 1 H acceptors: 2 LogP: 1.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N/C(=N/N=C/c1cccc(c1)[N+](=O)[O-])/S
  • InChi: 1S/C8H8N4O2S/c9-8(15)11-10-5-6-2-1-3-7(4-6)12(13)14/h1-5H,(H3,9,11,15)/b10-5+
  • InChiKey: LLRJOBJZEOGDLA-BJMVGYQFSA-N  

Network

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Synonyms

  • [(E)-(3-nitrophenyl)methyleneamino]thiourea
  • 1-[(E)-(3-nitrophenyl)methylideneamino]thiourea
  • [(E)-(3-nitrobenzylidene)amino]thiourea
  • [(3-nitrophenyl)methylideneamino]thiourea
  • [(3-nitrophenyl)methyleneamino]thiourea
  • [(3-nitrobenzylidene)amino]thiourea
  • 5706-76-3
  • ST001237
  • SR-01000009041-3
  • NSC76228
  • ZINC05548933
  • 3-Nitrobenzaldehyde thiosemicarbazone
  • Hydrazinecarbothioamide, 2-[(3-nitrophenyl)methylene]-
  • NCIOpen2_004029
  • AIDS-335063
  • AIDS335063
  • Hydrazinecarbothioamide, 2-[(3-nitrophenyl)methylene]-, (2E)-
  • CBDivE_000437

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Canavalia ensiformis Urease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Urease alpha subunit UreC (urea amidohydrolase) Get druggable targets OG5_132452 All targets in OG5_132452
Mycobacterium ulcerans urease subunit alpha Get druggable targets OG5_132452 All targets in OG5_132452

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 Tubulin beta 2C chain 0.0028 0.0252 1
Entamoeba histolytica tubulin family protein 0.0028 0.0252 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Echinococcus granulosus Tubulin beta 2C chain 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0028 0.0252 1
Giardia lamblia Beta tubulin 0.0028 0.0252 1
Toxoplasma gondii beta-1 tubulin, putative 0.0028 0.0252 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Loa Loa (eye worm) BEN-1 protein 0.0028 0.0252 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0028 0.0252 1
Echinococcus granulosus Tubulin beta 2C chain 0.0028 0.0252 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0252 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0028 0.0252 1
Echinococcus multilocularis beta tubulin 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0028 0.0252 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0252 1
Echinococcus granulosus beta tubulin 0.0028 0.0252 1
Brugia malayi Tubulin beta-1 chain 0.0028 0.0252 1
Loa Loa (eye worm) tubulin beta chain 0.0028 0.0252 1
Loa Loa (eye worm) beta-tubulin 0.0028 0.0252 1
Echinococcus granulosus beta tubulin 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0028 0.0252 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0028 0.0252 1
Toxoplasma gondii beta-tubulin, putative 0.0028 0.0252 1
Toxoplasma gondii beta tubulin 0.0028 0.0252 1
Trichomonas vaginalis tubulin beta chain, putative 0.0028 0.0252 1
Entamoeba histolytica tubulin family protein 0.0028 0.0252 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Giardia lamblia Beta tubulin 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Plasmodium falciparum tubulin beta chain 0.0028 0.0252 1
Echinococcus granulosus Tubulin beta 2C chain 0.0028 0.0252 1
Echinococcus multilocularis tubulin beta 1 chain 0.0028 0.0252 1
Trypanosoma brucei beta tubulin 0.0028 0.0252 1
Echinococcus granulosus tubulin subunit beta 0.0028 0.0252 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Mycobacterium ulcerans urease subunit alpha 0.0691 1 1
Brugia malayi beta-tubulin, identical 0.0028 0.0252 1
Trypanosoma cruzi beta tubulin, putative 0.0028 0.0252 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Trypanosoma brucei beta tubulin 0.0028 0.0252 1
Trypanosoma brucei beta tubulin 0.0028 0.0252 1
Echinococcus granulosus Tubulin beta 2C chain 0.0028 0.0252 1
Trypanosoma brucei beta tubulin 0.0028 0.0252 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0252 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0028 0.0252 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0252 1
Trichomonas vaginalis tubulin, putative 0.0028 0.0252 1
Echinococcus granulosus tubulin beta 1 chain 0.0028 0.0252 1
Echinococcus multilocularis tubulin subunit beta 0.0028 0.0252 1
Loa Loa (eye worm) BEN-1 protein 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0028 0.0252 1
Echinococcus multilocularis beta tubulin 0.0028 0.0252 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Giardia lamblia Beta tubulin 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Leishmania major beta tubulin 0.0028 0.0252 1
Plasmodium vivax tubulin beta chain, putative 0.0028 0.0252 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.1 mM Compound tested on intracellular parasites Toxoplasma gondii in vero cells after 24 h ChEMBL. 15863319
IC50 (functional) = 0.1 mM Compound tested on intracellular parasites Toxoplasma gondii in vero cells after 24 h ChEMBL. 15863319
IC50 (functional) = 2 mM Compound tested on vero cells infected with Toxoplasma gondii after 24 h ChEMBL. 15863319
IC50 (binding) = 0.102 uM Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method ChEMBL. 21981981
Inhibition (binding) Competitive inhibition of jack bean urease at 0.01 to 0.001 uM by Lineweaver-Burk plot analysis ChEMBL. 21981981
Ki (binding) = 0.09 uM Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method ChEMBL. 21981981
Mean number of parasites (functional) = 3 Mean number of intracellular parasites in vero cells was determined after treatment with compound (Untreated=768) ChEMBL. 15863319
Reduction (functional) = 4 % Compound tested for percent reduction of vero cells infected with Toxoplasma gondii after 24 h at 37 degree centigrade (Untreated=76) ChEMBL. 15863319

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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