Detailed information for compound 1061067

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 206.248 | Formula: C9H14N6
  • H donors: 3 H acceptors: 2 LogP: -0.03 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc2NC(C)(C)C(=Nc2c(n1)N)C
  • InChi: 1S/C9H14N6/c1-4-9(2,3)15-7-5(12-4)6(10)13-8(11)14-7/h1-3H3,(H5,10,11,13,14,15)
  • InChiKey: GDXJTHGAKWYHNK-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
Leishmania major pteridine reductase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Trypanosoma congolense pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Trypanosoma brucei pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania major pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania braziliensis pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania mexicana pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania donovani pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase pteridine reductase 1 288 aa 281 aa 25.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine protein kinase 0.0448 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.001 0 0.5
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.001 0 0.5
Wolbachia endosymbiont of Brugia malayi Short-chain alcohol dehydrogenase family enzyme 0.001 0 0.5
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.001 0 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0071 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0448 1 1
Leishmania major oxidoreductase-like protein 0.0013 0.0071 0.0137
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0071 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.001 0 0.5
Mycobacterium leprae 3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI 0.001 0 0.5
Trichomonas vaginalis hypothetical protein 0.001 0 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.001 0 0.5
Leishmania major pteridine reductase 1 0.0238 0.5196 1
Mycobacterium leprae POSSIBLE OXIDOREDUCTASE 0.001 0 0.5
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0013 0.0071 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0013 0.0071 1
Chlamydia trachomatis oxoacy-ACP reductase 0.001 0 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.001 0 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0013 0.0071 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.001 0 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0071 1
Onchocerca volvulus 0.0013 0.0071 1
Trypanosoma brucei oxidoreductase-like protein 0.0013 0.0071 0.0138
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0013 0.0071 1
Echinococcus granulosus c-Jun N-terminal kinases 0.0448 1 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.001 0 0.5
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0448 1 1
Trypanosoma brucei pteridine reductase 1 0.0235 0.5125 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12 uM Inhibition of Leishmania major recombinant PTR1 ChEMBL. 19916554

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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