Detailed information for compound 1852581

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 221.262 | Formula: C9H15N7
  • H donors: 3 H acceptors: 3 LogP: 0.16 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/N=C(\NCCCCc1cnn[nH]1)/NC
  • InChi: 1S/C9H15N7/c1-11-9(13-7-10)12-5-3-2-4-8-6-14-16-15-8/h6H,2-5H2,1H3,(H2,11,12,13)(H,14,15,16)
  • InChiKey: CABAUJLNRQAJJX-UHFFFAOYSA-N  

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
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0252 0.6062 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0316 0.0521
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0252 0.6062 1
Entamoeba histolytica hypothetical protein 0.0042 0.0316 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0252 0.6062 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0316 0.0316
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0252 0.6062 0.6062
Onchocerca volvulus 0.0058 0.0748 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0252 0.6062 0.6062
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0252 0.6062 0.6062
Loa Loa (eye worm) hypothetical protein 0.0058 0.0748 0.1234
Brugia malayi MH2 domain containing protein 0.014 0.2991 0.4934
Entamoeba histolytica hypothetical protein 0.0042 0.0316 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0252 0.6062 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0252 0.6062 0.6062
Toxoplasma gondii isocitrate dehydrogenase 0.0252 0.6062 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0252 0.6062 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0252 0.6062 0.5
Entamoeba histolytica hypothetical protein 0.0042 0.0316 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0252 0.6062 0.5
Brugia malayi isocitrate dehydrogenase 0.0252 0.6062 1
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.2991 0.4934
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0031 0 0.5
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0031 0 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0252 0.6062 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0252 0.6062 0.6062
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0252 0.6062 0.5
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0031 0 0.5
Echinococcus multilocularis tumor protein p63 0.0395 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.2991 0.4934
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0252 0.6062 0.6062
Schistosoma mansoni cellular tumor antigen P53 0.0058 0.0748 0.1234
Schistosoma mansoni hypothetical protein 0.0042 0.0316 0.0521
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0031 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0252 0.6062 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0316 0.0316
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0252 0.6062 0.5
Entamoeba histolytica hypothetical protein 0.0042 0.0316 1
Brugia malayi Isocitrate dehydrogenase 0.0252 0.6062 1
Brugia malayi hypothetical protein 0.0042 0.0316 0.0521

Activities

Activity type Activity value Assay description Source Reference
pEC50 (functional) Agonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting ChEMBL. No reference
pEC50 (binding) Agonist activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay ChEMBL. No reference
pEC50 (functional) Agonist activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 and RGS4 assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting ChEMBL. No reference
pEC50 (functional) Agonist activity at human recombinant histamine H2 receptor-Gsalphas fusion protein expressed in Sf9 cells assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting 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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