Detailed information for compound 1277900

Basic information

Technical information
  • TDR Targets ID: 1277900
  • Name: 1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
  • MW: 248.198 | Formula: C9H8N6O3
  • H donors: 2 H acceptors: 5 LogP: 0.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nn1cnnc1)Nc1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C9H8N6O3/c16-9(13-14-5-10-11-6-14)12-7-2-1-3-8(4-7)15(17)18/h1-6H,(H2,12,13,16)
  • InChiKey: MUUZMWGAFHSZLS-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum M18 aspartyl aminopeptidase Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020
Entamoeba histolytica aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Leishmania infantum aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128020 All targets in OG5_128020
Schistosoma mansoni aspartyl aminopeptidase (M18 family) Get druggable targets OG5_128020 All targets in OG5_128020
Brugia malayi Aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Echinococcus multilocularis aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Candida albicans similar to vacuolar aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Cryptosporidium parvum possible aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Babesia bovis aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma cruzi metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma brucei aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Plasmodium knowlesi M18 aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Candida albicans similar to vacuolar aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma cruzi aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Plasmodium berghei M18 aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Neospora caninum hypothetical protein Get druggable targets OG5_128020 All targets in OG5_128020
Schistosoma japonicum ko:K01267 aspartyl aminopeptidase [EC3.4.11.21], putative Get druggable targets OG5_128020 All targets in OG5_128020
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma brucei gambiense aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020
Leishmania braziliensis aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020
Plasmodium falciparum M18 aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma congolense aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Mycobacterium leprae PROBABLE AMINOPEPTIDASE PEPC Get druggable targets OG5_128020 All targets in OG5_128020
Entamoeba histolytica aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Schistosoma mansoni aspartyl aminopeptidase (M18 family) Get druggable targets OG5_128020 All targets in OG5_128020
Loa Loa (eye worm) aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Mycobacterium tuberculosis Probable aminopeptidase PepC Get druggable targets OG5_128020 All targets in OG5_128020
Theileria parva aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Leishmania donovani aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma brucei aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128020 All targets in OG5_128020
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Echinococcus granulosus aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Plasmodium vivax M18 aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Plasmodium yoelii aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Leishmania major aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0087 0.2625 0.3054
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0 0.5
Loa Loa (eye worm) aspartyl aminopeptidase 0.0087 0.2625 0.3062
Loa Loa (eye worm) hypothetical protein 0.0087 0.2625 0.3062
Loa Loa (eye worm) hypothetical protein 0.0087 0.2625 0.3062
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0087 0.2625 0.2625
Schistosoma mansoni hypothetical protein 0.0205 0.8593 1
Echinococcus granulosus geminin 0.0205 0.8593 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.8572 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.9506 1
Toxoplasma gondii ABC1 family protein 0.0035 0 0.5
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0087 0.2625 1
Mycobacterium tuberculosis Probable aminopeptidase PepC 0.0087 0.2625 0.2761
Mycobacterium leprae PROBABLE AMINOPEPTIDASE PEPC 0.0087 0.2625 1
Echinococcus multilocularis geminin 0.0205 0.8593 1
Mycobacterium ulcerans beta-lactamase 0.0035 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0293 0.0293
Trypanosoma cruzi metallo-peptidase, Clan MH, Family M20 0.0087 0.2625 1
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0041 0.0293 0.0293
Trichomonas vaginalis set domain proteins, putative 0.0232 1 1
Mycobacterium ulcerans hypothetical protein 0.0035 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0293 0.0293
Echinococcus granulosus aspartyl aminopeptidase 0.0087 0.2625 0.3054
Leishmania major aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 0.0087 0.2625 1
Echinococcus multilocularis aspartyl aminopeptidase 0.0087 0.2625 0.3054
Schistosoma mansoni hypothetical protein 0.0205 0.8593 1
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0041 0.0293 0.0293
Entamoeba histolytica aminopeptidase, putative 0.0087 0.2625 0.5
Entamoeba histolytica aspartyl aminopeptidase, putative 0.0087 0.2625 0.5
Plasmodium vivax M18 aspartyl aminopeptidase, putative 0.0087 0.2625 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0 0.5
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0087 0.2625 0.3054
Mycobacterium ulcerans lipase LipD 0.0035 0 0.5
Plasmodium falciparum M18 aspartyl aminopeptidase 0.0087 0.2625 0.5
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0041 0.0293 0.0293
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0087 0.2625 0.2625
Trichomonas vaginalis hypothetical protein 0.0041 0.0293 0.0293
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0087 0.2625 0.2625
Brugia malayi Aspartyl aminopeptidase 0.0087 0.2625 0.3062
Trypanosoma cruzi aspartyl aminopeptidase, putative 0.0087 0.2625 1
Brugia malayi Pre-SET motif family protein 0.0204 0.8572 1
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0293 0.0293
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0087 0.2625 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.93 um PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)] ChEMBL. No reference
IC50 (binding) > 59.642 um PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)] ChEMBL. No reference
Potency (functional) 0.1636 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

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

No literature references available for this target.

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