TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.444 | Formula: C15H16N4OS2
H donors: 1 H acceptors: 2 LogP: 2.01 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: S=c1[nH]c2sc3c(c2c(=O)n1CCCn1cncc1)CCC3
InChi: 1S/C15H16N4OS2/c20-14-12-10-3-1-4-11(10)22-13(12)17-15(21)19(14)7-2-6-18-8-5-16-9-18/h5,8-9H,1-4,6-7H2,(H,17,21)
InChiKey: MSBHQHBFHGRWJF-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
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
Loa Loa (eye worm)	hypothetical protein	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
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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.0473	0.0795
Trichomonas vaginalis	phosphofructokinase, putative	0.0033	0.0661	0.1111
Schistosoma mansoni	hypothetical protein	0.0189	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.0473	0.0795
Trypanosoma brucei	metacaspase	0.003	0.0473	0.0795
Loa Loa (eye worm)	hypothetical protein	0.003	0.0473	0.069
Trichomonas vaginalis	phosphofructokinase, putative	0.0033	0.0661	0.1111
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0121	0.595	1
Mycobacterium ulcerans	6-phosphofructokinase	0.0121	0.595	1
Schistosoma mansoni	caspase-7 (C14 family)	0.003	0.0473	0.0473
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0033	0.0661	0.1111
Brugia malayi	6-phosphofructokinase	0.0121	0.595	0.8684
Echinococcus multilocularis	caspase 8	0.003	0.0473	0.0473
Brugia malayi	6-phosphofructokinase	0.0121	0.595	0.8684
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.003	0.0473	0.0473
Leishmania major	ATP-dependent phosphofructokinase	0.0121	0.595	1
Plasmodium vivax	6-phosphofructokinase, putative	0.0033	0.0661	1
Echinococcus granulosus	6 phosphofructokinase	0.0121	0.595	0.595
Toxoplasma gondii	phosphofructokinase PFKII	0.0033	0.0661	1
Trypanosoma brucei	Metacaspase-4	0.003	0.0473	0.0795
Trichomonas vaginalis	phosphofructokinase, putative	0.0121	0.595	1
Echinococcus multilocularis	caspase	0.003	0.0473	0.0473
Trypanosoma cruzi	metacaspase, putative	0.003	0.0473	0.0795
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0473	0.0795
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0033	0.0661	0.5
Brugia malayi	Cell death protein 3 precursor	0.003	0.0473	0.069
Loa Loa (eye worm)	hypothetical protein	0.0136	0.6852	1
Echinococcus granulosus	caspase	0.003	0.0473	0.0473
Schistosoma mansoni	caspase-3 (C14 family)	0.003	0.0473	0.0473
Loa Loa (eye worm)	phosphofructokinase	0.0121	0.595	0.8684
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.003	0.0473	0.7152
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.0473	0.0795
Loa Loa (eye worm)	hypothetical protein	0.003	0.0473	0.069
Trichomonas vaginalis	phosphofructokinase, putative	0.0033	0.0661	0.1111
Brugia malayi	phosphofructokinase	0.0121	0.595	0.8684
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.0473	0.0795
Trypanosoma brucei	metacaspase MCA2	0.003	0.0473	0.0795
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0121	0.595	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.0473	0.0795
Trichomonas vaginalis	phosphofructokinase, putative	0.0121	0.595	1
Trypanosoma cruzi	metacaspase, putative	0.003	0.0473	0.0795
Trichomonas vaginalis	phosphofructokinase, putative	0.0033	0.0661	0.1111
Echinococcus granulosus	caspase 8	0.003	0.0473	0.0473
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.003	0.0473	0.7152
Trypanosoma cruzi	metacaspase, putative	0.003	0.0473	0.0795
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0121	0.595	0.5
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.003	0.0473	0.0473
Trypanosoma brucei	metacaspase MCA3	0.003	0.0473	0.0795
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.0473	0.0795
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0473	0.0795
Trichomonas vaginalis	phosphofructokinase, putative	0.0121	0.595	1
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0121	0.595	1
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0033	0.0661	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.0473	0.0795
Schistosoma mansoni	hypothetical protein	0.0189	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0473	0.0795
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0033	0.0661	1
Toxoplasma gondii	6-phosphofructokinase	0.0033	0.0661	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0033	0.0661	0.1111
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.003	0.0473	0.7152
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0136	0.6852	0.6852
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.0473	0.0795
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0033	0.0661	0.5
Echinococcus multilocularis	caspase 2	0.003	0.0473	0.0473
Schistosoma mansoni	6-phosphofructokinase	0.0121	0.595	0.595
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0136	0.6852	1
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0033	0.0661	1
Entamoeba histolytica	phosphofructokinase, putative	0.0121	0.595	1
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0121	0.595	1
Echinococcus multilocularis	geminin	0.0189	1	1
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0136	0.6852	0.6852
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.0473	0.0795
Trypanosoma brucei	metacaspase 5, putative	0.003	0.0473	0.0795
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0136	0.6852	0.6852
Onchocerca volvulus	Cell death protein 3 homolog	0.003	0.0473	0.069
Echinococcus granulosus	caspase 2	0.003	0.0473	0.0473
Loa Loa (eye worm)	6-phosphofructokinase	0.0121	0.595	0.8684
Plasmodium vivax	6-phosphofructokinase, putative	0.0033	0.0661	1
Leishmania major	metacaspase, putative	0.003	0.0473	0.0795
Trypanosoma cruzi	metacaspase 5, putative	0.003	0.0473	0.0795
Entamoeba histolytica	phosphofructokinase, putative	0.0121	0.595	1
Trypanosoma cruzi	metacaspase 5, putative	0.003	0.0473	0.0795
Brugia malayi	Peptidase family M28 containing protein	0.0136	0.6852	1
Loa Loa (eye worm)	6-phosphofructokinase	0.0121	0.595	0.8684
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0473	0.0795
Trypanosoma cruzi	metacaspase, putative	0.003	0.0473	0.0795
Echinococcus multilocularis	6 phosphofructokinase	0.0121	0.595	0.595
Trichomonas vaginalis	phosphofructokinase, putative	0.0121	0.595	1
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.003	0.0473	0.0473
Entamoeba histolytica	phosphofructokinase, putative	0.0121	0.595	1
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0473	0.0795
Schistosoma mansoni	6-phosphofructokinase	0.0121	0.595	0.595
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.003	0.0473	0.069
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0473	0.0795
Trichomonas vaginalis	phosphofructokinase, putative	0.0033	0.0661	0.1111
Schistosoma mansoni	caspase-7 (C14 family)	0.003	0.0473	0.0473
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0033	0.0661	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5850 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)	= 615 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

ChEMBL: CHEMBL3703780

Bibliographic References

No literature references available for this target.

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Detailed information for compound 2002756