Detailed information for compound 1528344

Basic information

Technical information
  • TDR Targets ID: 1528344
  • Name: (2S)-2-amino-6-(1-aminoethylideneamino)hexano ic acid dihydrochloride
  • MW: 260.161 | Formula: C8H19Cl2N3O2
  • H donors: 3 H acceptors: 2 LogP: -1.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=N)NCCCC[C@@H](C(=O)O)N.Cl.Cl
  • InChi: 1S/C8H17N3O2.2ClH/c1-6(9)11-5-3-2-4-7(10)8(12)13;;/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);2*1H/t7-;;/m0../s1
  • InChiKey: OQIBCXRAFAHXMM-KLXURFKVSA-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
Homo sapiens nitric oxide synthase 2, inducible Starlite/ChEMBL References

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
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0017 0.4469 0.2548
Schistosoma mansoni blooms syndrome DNA helicase 0.002 0.5558 0.4487
Treponema pallidum flavodoxin 0.0012 0.2578 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0032 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0017 0.4392 1
Chlamydia trachomatis sulfite reductase 0.002 0.5403 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0032 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0032 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0012 0.2578 0.079
Brugia malayi flavodoxin family protein 0.0012 0.2578 0.079
Brugia malayi FAD binding domain containing protein 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0032 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0032 1 1
Giardia lamblia Hypothetical protein 0.0029 0.8634 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.1942 0.4422
Giardia lamblia Nitric oxide synthase, inducible 0.0029 0.8634 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0032 1 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0012 0.2578 0.079
Trichomonas vaginalis DNA helicase recq, putative 0.0026 0.7577 0.6735
Loa Loa (eye worm) FAD binding domain-containing protein 0.002 0.5403 0.4294
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0032 1 1
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.3107 0.0713
Trypanosoma cruzi p450 reductase, putative 0.0032 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.002 0.5403 0.4294
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0032 1 0.5
Echinococcus granulosus bloom syndrome protein 0.0026 0.7577 0.6993
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0029 0.8634 0.8159
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0023 0.6411 0.5547
Leishmania major p450 reductase, putative 0.0032 1 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0012 0.2578 0.079
Plasmodium falciparum nitric oxide synthase, putative 0.0032 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0012 0.2578 0.8298
Trichomonas vaginalis DNA helicase recq, putative 0.0014 0.3107 0.0713
Trichomonas vaginalis sulfite reductase, putative 0.0032 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0032 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0016 0.3945 0.8981
Loa Loa (eye worm) FAD binding domain-containing protein 0.0032 1 1
Echinococcus multilocularis methionine synthase reductase 0.002 0.5403 0.4294
Echinococcus multilocularis bloom syndrome protein 0.0026 0.7577 0.6993
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.1942 0.4422
Entamoeba histolytica type A flavoprotein, putative 0.0012 0.2578 0.8298
Schistosoma mansoni diflavin oxidoreductase 0.0016 0.3945 0.2485
Brugia malayi FAD binding domain containing protein 0.002 0.5403 0.4294
Plasmodium vivax flavodoxin domain containing protein 0.0029 0.8634 0.8159
Brugia malayi Bloom's syndrome protein homolog 0.0026 0.7577 0.6993
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0032 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0032 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0012 0.2578 0.8298
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0032 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0032 1 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0026 0.7577 0.6735
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.3107 0.0713
Entamoeba histolytica type A flavoprotein, putative 0.0012 0.2578 0.8298
Loa Loa (eye worm) hypothetical protein 0.0021 0.5635 0.4582
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.3107 0.0713
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0032 1 1
Leishmania major cytochrome P450 reductase, putative 0.0029 0.8634 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0012 0.2578 0.8298
Entamoeba histolytica recQ family helicase, putative 0.0014 0.3107 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0016 0.3945 0.8981
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0032 1 1
Echinococcus granulosus methionine synthase reductase 0.002 0.5403 0.4294
Schistosoma mansoni NADPH flavin oxidoreductase 0.0016 0.4036 0.2599
Loa Loa (eye worm) RecQ helicase 0.0026 0.7577 0.6993

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.9 uM The concentration required for inhibition of Human inducible nitric oxide synthase (iNOS) isoform ChEMBL. 11931623
IC50 (binding) = 35 uM The concentration required for inhibition of Human Neuronal nitric oxide synthase (nNOS) ChEMBL. 11931623
IC50 (binding) = 138 uM The concentration required for inhibition of Human endothelial nitric oxide synthase (eNOS) isoform ChEMBL. 11931623

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

1 literature reference was collected for this gene.

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