Detailed information for compound 1033953

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 226.104 | Formula: C7H13Cl2N3O
  • H donors: 2 H acceptors: 2 LogP: 0.81 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)C(Cc1c[nH]cn1)N.Cl.Cl
  • InChi: 1S/C7H11N3O.2ClH/c1-5(11)7(8)2-6-3-9-4-10-6;;/h3-4,7H,2,8H2,1H3,(H,9,10);2*1H
  • InChiKey: KEPBVLGVWNFSJG-UHFFFAOYSA-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
Escherichia coli bifunctional histidinal dehydrogenase/histidinol dehydrogenase Starlite/ChEMBL No 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 leprae Probable histidinol dehydrogenase HisD (HDH) 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 ulcerans histidinol dehydrogenase 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 family S12 unassigned peptidase (S12 family) 0.0042 0.0422 0.0787
Schistosoma mansoni cpg binding protein 0.0033 0.0326 0.0608
Onchocerca volvulus 0.0042 0.0422 0.1186
Onchocerca volvulus Huntingtin homolog 0.0119 0.131 1
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0422 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0111 0.0386
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0422 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.004 0.0074
Loa Loa (eye worm) hypothetical protein 0.0031 0.0296 0.1866
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.0752 0.1403
Echinococcus multilocularis dnaJ subfamily B 0.0472 0.5358 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0302 0.1918
Brugia malayi beta-lactamase family protein 0.0042 0.0422 0.2886
Loa Loa (eye worm) beta-lactamase 0.0042 0.0422 0.2877
Trichomonas vaginalis esterase, putative 0.0042 0.0422 1
Brugia malayi CXXC zinc finger family protein 0.0033 0.0326 0.2114
Schistosoma mansoni lamin 0.0031 0.0302 0.0564
Loa Loa (eye worm) hypothetical protein 0.0014 0.0111 0.0386
Brugia malayi intermediate filament protein 0.0031 0.0302 0.1928
Loa Loa (eye worm) hypothetical protein 0.0119 0.131 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0118 0.0146
Echinococcus granulosus lamin dm0 0.0031 0.0302 0.0493
Schistosoma mansoni cpg binding protein 0.0035 0.0347 0.0648
Loa Loa (eye worm) hypothetical protein 0.0042 0.0422 0.2877
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0118 0.0146
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0422 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0063 0.0044
Brugia malayi beta-lactamase 0.0042 0.0422 0.2886
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0302 0.1918
Schistosoma mansoni intermediate filament proteins 0.0031 0.0302 0.0564
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0302 0.1928
Loa Loa (eye worm) hypothetical protein 0.0119 0.131 1
Brugia malayi beta-lactamase family protein 0.0042 0.0422 0.2886
Echinococcus granulosus cpg binding protein 0.0035 0.0347 0.0578
Mycobacterium tuberculosis Probable histidinol dehydrogenase HisD (HDH) 0.0876 1 1
Echinococcus multilocularis lamin 0.0031 0.0302 0.0493
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0422 0.5
Schistosoma mansoni hypothetical protein 0.0364 0.4123 0.7695
Loa Loa (eye worm) hypothetical protein 0.0042 0.0422 0.2877
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0326 0.2104
Loa Loa (eye worm) hypothetical protein 0.0015 0.0118 0.0438
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0137 0.0601
Schistosoma mansoni cpg binding protein 0.0035 0.0347 0.0648
Schistosoma mansoni hypothetical protein 0.0364 0.4123 0.7695
Loa Loa (eye worm) hypothetical protein 0.0042 0.0422 0.2877
Echinococcus granulosus dnaJ subfamily B 0.0472 0.5358 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0422 0.2886
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0063 0.0044
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0422 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0265 0.2989 0.268
Onchocerca volvulus 0.0042 0.0422 0.1186
Echinococcus multilocularis geminin 0.0364 0.4123 0.7677
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0137 0.059
Onchocerca volvulus 0.0033 0.0326 0.023
Schistosoma mansoni hypothetical protein 0.0472 0.5358 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0422 0.0787
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0422 0.0718
Echinococcus granulosus intermediate filament protein 0.0031 0.0302 0.0493
Echinococcus multilocularis lamin dm0 0.0031 0.0302 0.0493
Echinococcus granulosus lamin 0.0031 0.0302 0.0493
Loa Loa (eye worm) hypothetical protein 0.0042 0.0422 0.2877
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0422 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.0665 1
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0422 1
Echinococcus multilocularis cpg binding protein 0.0035 0.0347 0.0578
Leishmania major hypothetical protein, conserved 0.0042 0.0422 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0422 1
Echinococcus granulosus geminin 0.0364 0.4123 0.7677
Schistosoma mansoni lamin 0.0031 0.0302 0.0564
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0422 0.0718
Onchocerca volvulus 0.0042 0.0422 0.1186
Onchocerca volvulus Huntingtin homolog 0.0119 0.131 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0422 0.2877
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0302 0.1918
Echinococcus multilocularis musashi 0.0031 0.0302 0.0493
Mycobacterium ulcerans histidinol dehydrogenase 0.0876 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0422 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0422 0.2877
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0422 0.2877
Brugia malayi hypothetical protein 0.0119 0.131 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 uM Inhibition of Escherichia coli histidinol dehydrogenase preincubated for 10 min before substrate histidinol addition by spectrophotometry ChEMBL. No reference
Ki (binding) = 5 uM Inhibition of Escherichia coli histidinol dehydrogenase preincubated for 10 min before substrate histidinol addition by spectrophotometry 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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