Detailed information for compound 1078979

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.213 | Formula: C14H15BrN6
  • H donors: 2 H acceptors: 2 LogP: 2.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/N=C(/Nc1ccc(cc1)Br)\NCCCn1cncc1
  • InChi: 1S/C14H15BrN6/c15-12-2-4-13(5-3-12)20-14(19-10-16)18-6-1-8-21-9-7-17-11-21/h2-5,7,9,11H,1,6,8H2,(H2,18,19,20)
  • InChiKey: DVSMXQYCCRPHED-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
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
Schistosoma mansoni glutaminyl cyclase (M28 family) 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
Brugia malayi Peptidase family M28 containing protein 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
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
Schistosoma japonicum ko:K00683 glutaminyl-peptide cyclotransferase [EC2.3.2.5], putative 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
Loa Loa (eye worm) hypothetical protein 0.0074 0.1073 0.228
Brugia malayi RNA binding protein 0.0139 0.2516 0.5256
Mycobacterium leprae conserved hypothetical protein 0.0074 0.1073 0.5
Mycobacterium ulcerans hypothetical protein 0.0074 0.1073 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.1073 0.5
Echinococcus multilocularis lamin 0.0056 0.0673 0.0839
Onchocerca volvulus Glutaminyl cyclase homolog 0.0136 0.2456 1
Echinococcus multilocularis tar DNA binding protein 0.0139 0.2516 0.3218
Toxoplasma gondii ABC1 family protein 0.0074 0.1073 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0074 0.1073 0.5
Brugia malayi beta-lactamase family protein 0.0074 0.1073 0.213
Echinococcus multilocularis musashi 0.0056 0.0673 0.0839
Loa Loa (eye worm) hypothetical protein 0.0074 0.1073 0.228
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0074 0.1073 0.213
Brugia malayi MH2 domain containing protein 0.0238 0.4707 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.1073 0.228
Brugia malayi Intermediate filament tail domain containing protein 0.0056 0.0673 0.1263
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.003 0.009 0.0191
Schistosoma mansoni tar DNA-binding protein 0.0139 0.2516 1
Brugia malayi beta-lactamase family protein 0.0074 0.1073 0.213
Echinococcus granulosus lamin dm0 0.0056 0.0673 0.0839
Loa Loa (eye worm) hypothetical protein 0.0056 0.0673 0.143
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0074 0.1073 0.231
Brugia malayi RNA recognition motif domain containing protein 0.0139 0.2516 0.5256
Echinococcus multilocularis beta LACTamase domain containing family member 0.0074 0.1073 0.1355
Mycobacterium ulcerans beta-lactamase 0.0074 0.1073 0.5
Echinococcus granulosus intermediate filament protein 0.0056 0.0673 0.0839
Schistosoma mansoni tar DNA-binding protein 0.0139 0.2516 1
Onchocerca volvulus 0.0056 0.0673 0.0184
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0074 0.1073 0.231
Echinococcus multilocularis lamin dm0 0.0056 0.0673 0.0839
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.1073 0.5
Loa Loa (eye worm) intermediate filament protein 0.0056 0.0673 0.143
Mycobacterium ulcerans lipase LipD 0.0074 0.1073 0.5
Echinococcus granulosus lamin 0.0056 0.0673 0.0839
Schistosoma mansoni lamin 0.0056 0.0673 0.0178
Onchocerca volvulus 0.0074 0.1073 0.2387
Loa Loa (eye worm) hypothetical protein 0.0055 0.065 0.1381
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0136 0.2456 0.9678
Trichomonas vaginalis penicillin-binding protein, putative 0.0074 0.1073 0.5
Schistosoma mansoni intermediate filament proteins 0.0056 0.0673 0.0178
Loa Loa (eye worm) transcription factor SMAD2 0.0238 0.4707 1
Brugia malayi TAR-binding protein 0.0139 0.2516 0.5256
Schistosoma mansoni lamin 0.0056 0.0673 0.0178
Brugia malayi intermediate filament protein 0.0056 0.0673 0.1263
Echinococcus granulosus tar DNA binding protein 0.0139 0.2516 0.3218
Loa Loa (eye worm) beta-lactamase 0.0074 0.1073 0.228
Brugia malayi Peptidase family M28 containing protein 0.0136 0.2456 0.5125
Onchocerca volvulus 0.0056 0.0673 0.0184
Loa Loa (eye worm) hypothetical protein 0.0074 0.1073 0.228
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0056 0.0673 0.143
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.1073 0.5
Echinococcus granulosus tumor protein p63 0.0375 0.7771 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.1073 0.228
Loa Loa (eye worm) hypothetical protein 0.0136 0.2456 0.5218
Plasmodium vivax hypothetical protein, conserved 0.0074 0.1073 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0074 0.1073 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0139 0.2516 0.5346
Loa Loa (eye worm) RNA binding protein 0.0139 0.2516 0.5346
Onchocerca volvulus 0.0074 0.1073 0.2387
Loa Loa (eye worm) TAR-binding protein 0.0139 0.2516 0.5346
Onchocerca volvulus 0.0074 0.1073 0.2387
Loa Loa (eye worm) hypothetical protein 0.0074 0.1073 0.228
Trichomonas vaginalis esterase, putative 0.0074 0.1073 0.5
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0136 0.2456 0.314
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.1073 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0023 0.0049
Brugia malayi beta-lactamase 0.0074 0.1073 0.213
Loa Loa (eye worm) hypothetical protein 0.0055 0.064 0.1359
Leishmania major hypothetical protein, conserved 0.0074 0.1073 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0074 0.1073 0.228
Echinococcus granulosus beta LACTamase domain containing family member 0.0074 0.1073 0.1355
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0136 0.2456 0.314
Schistosoma mansoni tar DNA-binding protein 0.0139 0.2516 1
Schistosoma mansoni tar DNA-binding protein 0.0139 0.2516 1
Mycobacterium ulcerans esterase/lipase LipP 0.0074 0.1073 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.1073 0.5
Mycobacterium leprae Probable lipase LipE 0.0074 0.1073 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0238 0.4707 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0074 0.1073 0.5
Schistosoma mansoni tar DNA-binding protein 0.0139 0.2516 1
Echinococcus multilocularis tumor protein p63 0.0375 0.7771 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1090 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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