Detailed information for compound 979036

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.285 | Formula: C17H20Cl2N6O3
  • H donors: 0 H acceptors: 5 LogP: 1.06 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1Cl)CN(CCn1cncc1)CCn1cncc1.[O-][N+](=O)O
  • InChi: 1S/C17H19Cl2N5.HNO3/c18-16-2-1-15(11-17(16)19)12-22(7-9-23-5-3-20-13-23)8-10-24-6-4-21-14-24;2-1(3)4/h1-6,11,13-14H,7-10,12H2;(H,2,3,4)
  • InChiKey: UXMDGRWVPVQLCZ-UHFFFAOYSA-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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0102 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.3229 0.3229
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.4604 0.4604
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0102 0.5
Brugia malayi RNA binding protein 0.0068 0.4604 0.4604
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0102 0.5
Brugia malayi TAR-binding protein 0.0068 0.4604 0.4604
Schistosoma mansoni tar DNA-binding protein 0.0068 0.4604 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.4604 0.4604
Loa Loa (eye worm) transcription factor SMAD2 0.0128 1 1
Echinococcus granulosus tar DNA binding protein 0.0068 0.4604 1
Loa Loa (eye worm) TAR-binding protein 0.0068 0.4604 0.4604
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0102 0.0222
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0102 0.0222
Schistosoma mansoni tar DNA-binding protein 0.0068 0.4604 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1734 0.1734
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0102 0.0222
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0102 0.0222
Schistosoma mansoni tar DNA-binding protein 0.0068 0.4604 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.4604 1
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0102 0.0102
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.3229 0.3229
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0102 0.5
Brugia malayi isocitrate dehydrogenase 0.0018 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0053 0.3229 0.3229
Schistosoma mansoni tar DNA-binding protein 0.0068 0.4604 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0102 0.0222
Loa Loa (eye worm) hypothetical protein 0.0036 0.1734 0.1734
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0102 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0102 0.0222
Schistosoma mansoni hypothetical protein 0.0036 0.1734 0.3767
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0102 0.0102
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0102 0.0222
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0.0102 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0102 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0102 0.5
Echinococcus multilocularis tar DNA binding protein 0.0068 0.4604 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0102 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.3229 0.3229
Loa Loa (eye worm) RNA binding protein 0.0068 0.4604 0.4604
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0102 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 4 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by micro-broth dilution method ChEMBL. 20598399
MIC (functional) > 256 ug ml-1 Antifungal activity against Candida albicans ATCC 76615 after 24 hrs by micro-broth dilution method ChEMBL. 20598399

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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