Detailed information for compound 1078025

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 293.365 | Formula: C14H23N5O2
  • H donors: 2 H acceptors: 3 LogP: 2.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)/C=C(/NC1CCCCC1)\NCCCn1cncc1
  • InChi: 1S/C14H23N5O2/c20-19(21)11-14(17-13-5-2-1-3-6-13)16-7-4-9-18-10-8-15-12-18/h8,10-13,16-17H,1-7,9H2/b14-11+
  • InChiKey: HDDXBDVXNHDGLI-SDNWHVSQSA-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 glutaminyl-peptide cyclotransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Peptidase family M28 containing protein Get druggable targets OG5_129821 All targets in OG5_129821
Echinococcus multilocularis glutaminyl peptide cyclotransferase Get druggable targets OG5_129821 All targets in OG5_129821
Schistosoma mansoni glutaminyl cyclase (M28 family) Get druggable targets OG5_129821 All targets in OG5_129821
Schistosoma japonicum ko:K00683 glutaminyl-peptide cyclotransferase [EC2.3.2.5], putative Get druggable targets OG5_129821 All targets in OG5_129821
Onchocerca volvulus Glutaminyl cyclase homolog Get druggable targets OG5_129821 All targets in OG5_129821
Echinococcus granulosus glutaminyl peptide cyclotransferase Get druggable targets OG5_129821 All targets in OG5_129821
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129821 All targets in OG5_129821
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 glutaminyl-peptide cyclotransferase 361 aa 292 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.03 0.0286
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0052 0.04 0.1556
Trichomonas vaginalis rotamase, putative 0.0035 0.0018 0.0453
Mycobacterium tuberculosis Probable dehydrogenase 0.034 0.6834 0.8837
Toxoplasma gondii thioredoxin reductase 0.0149 0.2574 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0474 0.0457
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0086 0.0068
Entamoeba histolytica hypothetical protein 0.0074 0.0894 1
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0018 0.0453
Echinococcus multilocularis thioredoxin glutathione reductase 0.0149 0.2574 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0052 0.04 0.1556
Loa Loa (eye worm) hypothetical protein 0.0055 0.0474 0.0457
Brugia malayi hypothetical protein 0.0074 0.0894 0.0877
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0378 0.7681 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.034 0.6834 0.8837
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.04 0.1556
Mycobacterium tuberculosis Probable oxidoreductase 0.0378 0.7681 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0038 0.0095 0.0077
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0038 0.0095 0.0077
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.0894 0.3427
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.034 0.6834 0.8837
Trichomonas vaginalis glutathione reductase, putative 0.0052 0.04 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0149 0.2574 0.2985
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.03 0.0282
Loa Loa (eye worm) hypothetical protein 0.0136 0.2295 0.2281
Schistosoma mansoni hypothetical protein 0.0038 0.0086 0.0069
Brugia malayi Peptidase family M28 containing protein 0.0136 0.2295 0.2281
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0052 0.04 0.1556
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0052 0.04 0.1556
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0378 0.7681 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0052 0.04 0.1556
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0136 0.2295 0.8908
Plasmodium falciparum thioredoxin reductase 0.0149 0.2574 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.03 0.1101
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.03 0.1101
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0052 0.04 0.0389
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0052 0.04 0.5
Brugia malayi glutathione reductase 0.0149 0.2574 0.256
Brugia malayi Thioredoxin reductase 0.0149 0.2574 0.256
Plasmodium falciparum glutathione reductase 0.0149 0.2574 1
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0136 0.2295 0.2314
Entamoeba histolytica hypothetical protein 0.0074 0.0894 1
Loa Loa (eye worm) glutathione reductase 0.0149 0.2574 0.256
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0474 0.0457
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0052 0.04 0.1496
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0052 0.04 0.1556
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0052 0.04 0.1556
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0052 0.04 0.5
Entamoeba histolytica hypothetical protein 0.0074 0.0894 1
Loa Loa (eye worm) thioredoxin reductase 0.0149 0.2574 0.256
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0052 0.04 0.1556
Schistosoma mansoni hypothetical protein 0.0074 0.0894 0.089
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0052 0.04 0.1556
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0052 0.04 0.1556
Plasmodium vivax thioredoxin reductase, putative 0.0149 0.2574 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0052 0.04 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.034 0.6834 0.8837
Treponema pallidum NADH oxidase 0.0052 0.04 0.5
Mycobacterium tuberculosis Probable reductase 0.034 0.6834 0.8837
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0378 0.7681 1
Trypanosoma cruzi trypanothione reductase, putative 0.0149 0.2574 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0052 0.04 0.1556
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0052 0.04 0.1556
Toxoplasma gondii NADPH-glutathione reductase 0.0052 0.04 0.1556
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0052 0.04 0.1556
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.0894 0.3427
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0052 0.04 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.03 0.1101
Leishmania major trypanothione reductase 0.0149 0.2574 1
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.0894 0.089
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0052 0.04 0.0383
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0052 0.04 0.1556
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0052 0.04 0.1556
Entamoeba histolytica hypothetical protein 0.0074 0.0894 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.03 0.1101
Trichomonas vaginalis mercuric reductase, putative 0.0052 0.04 1
Plasmodium vivax glutathione reductase, putative 0.0149 0.2574 1
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0136 0.2295 0.8908
Loa Loa (eye worm) hypothetical protein 0.0038 0.0086 0.0068
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0052 0.04 0.1556
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.03 0.0282
Onchocerca volvulus Glutaminyl cyclase homolog 0.0136 0.2295 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0052 0.04 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.03 0.0286
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0474 0.0457
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.034 0.6834 0.8837
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0052 0.04 0.1496
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0052 0.04 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0052 0.04 0.1556
Giardia lamblia NADH oxidase lateral transfer candidate 0.0052 0.04 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.03 0.0286
Echinococcus granulosus thioredoxin glutathione reductase 0.0149 0.2574 1
Trypanosoma brucei trypanothione reductase 0.0149 0.2574 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 500 nM Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay ChEMBL. 19863057

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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