Detailed information for compound 978104

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.258 | Formula: C17H19Cl2N3O
  • H donors: 2 H acceptors: 2 LogP: 3.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](Cc1c[nH]cn1)N)Cc1ccc2c(c1)cccc2.Cl.Cl
  • InChi: 1S/C17H17N3O.2ClH/c18-16(9-15-10-19-11-20-15)17(21)8-12-5-6-13-3-1-2-4-14(13)7-12;;/h1-7,10-11,16H,8-9,18H2,(H,19,20);2*1H/t16-;;/m0../s1
  • InChiKey: DMYSGIGMKMTRRY-SQKCAUCHSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Brucella suis biovar 1 (strain 1330) Histidinol dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Phosphoribosyl-AMP cyclohydrolase Get druggable targets OG5_129099 All targets in OG5_129099
Mycobacterium ulcerans histidinol dehydrogenase Get druggable targets OG5_129099 All targets in OG5_129099
Mycobacterium tuberculosis Probable histidinol dehydrogenase HisD (HDH) Get druggable targets OG5_129099 All targets in OG5_129099
Mycobacterium leprae Probable histidinol dehydrogenase HisD (HDH) Get druggable targets OG5_129099 All targets in OG5_129099
Candida albicans Phosphoribosyl-AMP cyclohydrolase Get druggable targets OG5_129099 All targets in OG5_129099
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
Schistosoma mansoni ap endonuclease 0.002 0.0124 0.5
Loa Loa (eye worm) CYP4Cod1 0.0013 0.0044 0.3523
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0124 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0124 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0124 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0124 1
Schistosoma mansoni ap endonuclease 0.002 0.0124 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0124 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0124 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0124 0.008
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0124 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0124 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0124 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0124 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0124 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0124 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0124 0.5
Mycobacterium ulcerans histidinol dehydrogenase 0.0876 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0044 0.3523
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0124 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0124 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0044 0.3523
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0124 0.5
Toxoplasma gondii exonuclease III APE 0.002 0.0124 0.5
Mycobacterium tuberculosis Probable histidinol dehydrogenase HisD (HDH) 0.0876 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 nM Inhibition of Brucella suis histidinol dehydrogenase ChEMBL. 17698620
IC50 (binding) = 14.5 nM Inhibition of Brucella suis histidinol dehydrogenase ChEMBL. 17481905

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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