Detailed information for compound 1684800

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 291.346 | Formula: C15H21N3O3
  • H donors: 0 H acceptors: 1 LogP: 2.81 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [N-]=[N+]=NC[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(=C/CC[C@@]1([C@@H]2O1)C)/C
  • InChi: 1S/C15H21N3O3/c1-9-4-3-7-15(2)13(21-15)12-10(6-5-9)11(8-17-18-16)14(19)20-12/h4,10-13H,3,5-8H2,1-2H3/b9-4+/t10-,11-,12-,13+,15+/m0/s1
  • InChiKey: KCENVRQELKAHAN-SYOCKBRASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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) hypothetical protein 0.0019 0.105 0.105
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0959 0.8958
Schistosoma mansoni ap endonuclease 0.0018 0.0959 0.3833
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0959 0.8958
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0019 0.105 0.4197
Brugia malayi Bloom's syndrome protein homolog 0.0019 0.105 0.105
Trichomonas vaginalis DNA helicase recq, putative 0.0019 0.105 1
Schistosoma mansoni ap endonuclease 0.0018 0.0959 0.3833
Loa Loa (eye worm) MH2 domain-containing protein 0.0113 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0177 0.0177
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0019 0.105 0.4197
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0177 0.0423
Schistosoma mansoni DNA helicase recq1 0.0019 0.105 0.4197
Loa Loa (eye worm) hypothetical protein 0.001 0.0177 0.0177
Schistosoma mansoni transcription factor LCR-F1 0.0034 0.2503 1
Brugia malayi hypothetical protein 0.0034 0.2503 0.2503
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0019 0.105 0.4197
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0034 0.2503 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.105 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.105 0.105
Entamoeba histolytica recQ family helicase, putative 0.0019 0.105 0.3847
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0959 0.5
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.105 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0959 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.105 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0019 0.105 1
Echinococcus multilocularis bloom syndrome protein 0.0019 0.105 0.4197
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0959 0.0959
Schistosoma mansoni blooms syndrome DNA helicase 0.0009 0.0142 0.0569
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0959 1
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0019 0.105 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0959 0.0959
Entamoeba histolytica hypothetical protein 0.0034 0.2503 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.105 1
Echinococcus granulosus bloom syndrome protein 0.0019 0.105 0.4197
Toxoplasma gondii exonuclease III APE 0.0018 0.0959 0.8998
Giardia lamblia Sgs1 DNA helicase, putative 0.0019 0.105 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.105 1
Loa Loa (eye worm) RecQ helicase 0.0019 0.105 0.105
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0959 0.3833
Trichomonas vaginalis DNA helicase recq, putative 0.0019 0.105 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0177 0.0381
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.105 0.105
Entamoeba histolytica hypothetical protein 0.0034 0.2503 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0959 0.5
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.105 1
Schistosoma mansoni DNA helicase recq5 0.0019 0.105 0.4197
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0034 0.2503 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0019 0.105 0.4197
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0177 0.0707
Loa Loa (eye worm) transcription factor SMAD2 0.0113 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.2503 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0959 1
Entamoeba histolytica hypothetical protein 0.0034 0.2503 1
Entamoeba histolytica hypothetical protein 0.0034 0.2503 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0959 0.3833
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.105 0.105
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0959 0.3461
Entamoeba histolytica recQ family DNA helicase 0.001 0.0177 0.0146

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.3 uM Cytotoxicity against human HL60 cells after 18 hrs by annexin-V labeling-based flow cytometry ChEMBL. 22985027

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22985027

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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