Detailed information for compound 2002752

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 306.406 | Formula: C13H14N4OS2
  • H donors: 1 H acceptors: 2 LogP: 1.72 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ncn(c1)CCCn1c(=S)[nH]c2c(c1=O)scc2
  • InChi: 1S/C13H14N4OS2/c1-9-7-16(8-14-9)4-2-5-17-12(18)11-10(3-6-20-11)15-13(17)19/h3,6-8H,2,4-5H2,1H3,(H,15,19)
  • InChiKey: LZOLEZYSUGFKLF-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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis glutaminyl peptide cyclotransferase 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
Onchocerca volvulus Glutaminyl cyclase homolog 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
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
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
Echinococcus granulosus lamin 0.0031 0.1368 0.1327
Echinococcus granulosus lamin dm0 0.0031 0.1368 0.1327
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.2041 0.1894
Trypanosoma cruzi glutaminyl cyclase, putative 0.0022 0.0594 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0594 0.0594
Schistosoma mansoni intermediate filament proteins 0.0031 0.1368 0.1094
Loa Loa (eye worm) hypothetical protein 0.0015 0.0047 0.0047
Trypanosoma cruzi glutaminyl cyclase, putative 0.0022 0.0594 0.5
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0308 0.0128
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0022 0.0594 0.0295
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0022 0.0594 0.055
Trypanosoma brucei glutaminyl cyclase, putative 0.0022 0.0594 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.3535 0.3415
Echinococcus granulosus intermediate filament protein 0.0031 0.1368 0.1327
Leishmania major glutaminyl cyclase, putative 0.0022 0.0594 0.5
Loa Loa (eye worm) intermediate filament protein 0.0031 0.1368 0.1368
Schistosoma mansoni lamin 0.0031 0.1368 0.1094
Schistosoma mansoni lamin 0.0031 0.1368 0.1094
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.3535 0.3535
Onchocerca volvulus 0.0031 0.1368 0.0823
Leishmania major hypothetical protein, conserved 0.0022 0.0594 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0182 0.0182
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0136 1 1
Echinococcus granulosus GPCR family 2 0.0018 0.0308 0.0262
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0136 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.3535 0.3535
Schistosoma mansoni Fxna peptidase (M28 family) 0.0022 0.0594 0.0295
Toxoplasma gondii hypothetical protein 0.0022 0.0594 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0022 0.0594 0.055
Loa Loa (eye worm) hypothetical protein 0.0031 0.1321 0.1321
Onchocerca volvulus Glutaminyl cyclase homolog 0.0136 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0594 0.0594
Loa Loa (eye worm) hypothetical protein 0.0018 0.0308 0.0308
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0022 0.0594 0.055
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0308 0.0262
Mycobacterium ulcerans hypothetical protein 0.0022 0.0594 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0022 0.0594 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0136 1 1
Brugia malayi leucyl aminopeptidase 0.0022 0.0594 0.042
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0022 0.0594 0.0295
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0022 0.0594 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0594 0.0594
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0022 0.0594 0.5
Toxoplasma gondii peptidase, M28 family protein 0.0022 0.0594 0.5
Schistosoma mansoni hypothetical protein 0.0039 0.2041 0.1788
Echinococcus multilocularis lamin 0.0031 0.1368 0.1327
Onchocerca volvulus 0.0031 0.1368 0.0823
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0308 0.0128
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0022 0.0594 0.055
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0594 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0594 0.5
Echinococcus multilocularis GPCR, family 2 0.0018 0.0308 0.0262
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0022 0.0594 0.055
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0308 0.0262
Echinococcus multilocularis musashi 0.0031 0.1368 0.1327
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.3535 0.3415
Echinococcus multilocularis lamin dm0 0.0031 0.1368 0.1327
Loa Loa (eye worm) hypothetical protein 0.0031 0.1368 0.1368
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0594 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.1368 0.1208
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0308 0.0262
Mycobacterium tuberculosis Conserved protein 0.0022 0.0594 0.5
Loa Loa (eye worm) leucyl aminopeptidase 0.0022 0.0594 0.0594
Loa Loa (eye worm) hypothetical protein 0.0136 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0594 0.0594
Schistosoma mansoni nicalin (M28 family) 0.0022 0.0594 0.0295
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.1368 0.1368
Brugia malayi nicalin 0.0022 0.0594 0.042
Brugia malayi FXNA 0.0022 0.0594 0.042
Loa Loa (eye worm) hypothetical protein 0.0039 0.2041 0.2041
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0308 0.0262
Brugia malayi intermediate filament protein 0.0031 0.1368 0.1208
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0308 0.0308

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2950 nM BindingDB_Patents: Inhibition Assay. Fluorometric Assays: All measurements were performed with a BioAssay Reader HTS-7000Plus for microplates (Perkin Elmer) at 30 C. QC activity was evaluated fluorometrically using H-Gln-beta NA. The samples consisted of 0.2 mM fluorogenic substrate, 0.25 U pyroglutamyl aminopeptidase (Unizyme, Horsholm, Denmark) in 0.2 M Tris/HCl, pH 8.0 containing 20 mM EDTA and an appropriately diluted aliquot of QC in a final volume of 250 ul. Excitation/emission wavelengths were 320/410 nm. The assay reactions were initiated by addition of glutaminyl cyclase. QC activity was determined from a standard curve of beta -naphthylamine under assay conditions. One unit is defined as the amount of QC catalyzing the formation of 1 umol pGlu-beta NA from H-Gln-beta NA per minute under the described conditions.In a second fluorometric assay, QC was activity determined using H-Gln-AMC as substrate. Reactions were carried out at 30 C. utilizing the NOVOStar reader for microplates (BMG labtechnology). ChEMBL. No reference
Ki (binding) = 348 nM BindingDB_Patents: Inhibition Assay. Fluorometric Assays: All measurements were performed with a BioAssay Reader HTS-7000Plus for microplates (Perkin Elmer) at 30 C. QC activity was evaluated fluorometrically using H-Gln-beta NA. The samples consisted of 0.2 mM fluorogenic substrate, 0.25 U pyroglutamyl aminopeptidase (Unizyme, Horsholm, Denmark) in 0.2 M Tris/HCl, pH 8.0 containing 20 mM EDTA and an appropriately diluted aliquot of QC in a final volume of 250 ul. Excitation/emission wavelengths were 320/410 nm. The assay reactions were initiated by addition of glutaminyl cyclase. QC activity was determined from a standard curve of beta -naphthylamine under assay conditions. One unit is defined as the amount of QC catalyzing the formation of 1 umol pGlu-beta NA from H-Gln-beta NA per minute under the described conditions.In a second fluorometric assay, QC was activity determined using H-Gln-AMC as substrate. Reactions were carried out at 30 C. utilizing the NOVOStar reader for microplates (BMG labtechnology). 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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