Detailed information for compound 73531

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.472 | Formula: C9H17N7O2S3
  • H donors: 4 H acceptors: 3 LogP: -1.21 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/N=C(/Nc1scc(n1)CSCCC(=N)NS(=O)(=O)N)\N
  • InChi: 1S/C9H17N7O2S3/c1-13-8(11)15-9-14-6(5-20-9)4-19-3-2-7(10)16-21(12,17)18/h5H,2-4H2,1H3,(H2,10,16)(H2,12,17,18)(H3,11,13,14,15)
  • InChiKey: GKYOBWLEENILLB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0338 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0286 0.0062 0.0067
Schistosoma mansoni cercarial elastase (S01 family) 0.0286 0.0062 0.0062
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0286 0.0062 0.0062
Onchocerca volvulus 0.0286 0.0062 0.0067
Loa Loa (eye worm) hypothetical protein 0.0286 0.0062 0.0067
Brugia malayi prolyl oligopeptidase family protein 0.0523 0.1821 0.1971
Brugia malayi hypothetical protein 0.0286 0.0062 0.0067
Leishmania major hypothetical protein, conserved 0.0595 0.2353 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0286 0.0062 0.0062
Onchocerca volvulus 0.0286 0.0062 0.0067
Toxoplasma gondii PAN domain-containing protein 0.0951 0.499 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0286 0.0062 0.0062
Brugia malayi Trypsin family protein 0.0286 0.0062 0.0067
Echinococcus multilocularis tissue type plasminogen activator 0.0595 0.2353 1
Brugia malayi Protein kinase domain containing protein 0.0595 0.2353 0.2546
Loa Loa (eye worm) hypothetical protein 0.1524 0.9241 1
Trypanosoma cruzi hypothetical protein, conserved 0.0595 0.2353 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0286 0.0062 0.0062
Onchocerca volvulus 0.1238 0.7117 0.7702
Onchocerca volvulus 0.0595 0.2353 0.2546
Plasmodium falciparum cysteine repeat modular protein 1 0.0595 0.2353 0.5
Schistosoma mansoni hypothetical protein 0.0595 0.2353 0.2353
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0523 0.1821 0.7678
Schistosoma mansoni hypothetical protein 0.0286 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.1524 0.9241 1
Onchocerca volvulus 0.0374 0.0716 0.0774
Loa Loa (eye worm) trypsin family protein 0.0286 0.0062 0.0067
Brugia malayi Muscle positioning protein 4 0.0374 0.0716 0.0774
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0523 0.1821 0.1821
Schistosoma mansoni cercarial elastase (S01 family) 0.0286 0.0062 0.0062
Onchocerca volvulus 0.0286 0.0062 0.0067
Onchocerca volvulus 0.0286 0.0062 0.0067
Schistosoma mansoni hypothetical protein 0.0286 0.0062 0.0062
Brugia malayi Kringle domain containing protein 0.0595 0.2353 0.2546
Loa Loa (eye worm) prolyl oligopeptidase 0.0523 0.1821 0.1971
Loa Loa (eye worm) hypothetical protein 0.0374 0.0716 0.0774
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0595 0.2353 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.0062 0.0067
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0339 0.0453 0.0453
Schistosoma mansoni cercarial elastase (S01 family) 0.0286 0.0062 0.0062
Schistosoma mansoni cercarial elastase (S01 family) 0.0286 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.0286 0.0062 0.0067
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0286 0.0062 0.0062
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0523 0.1821 0.1971
Echinococcus granulosus tissue type plasminogen activator 0.0595 0.2353 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.0062 0.0067
Toxoplasma gondii PAN domain-containing protein 0.0951 0.499 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0286 0.0062 0.0062
Onchocerca volvulus 0.0286 0.0062 0.0067
Onchocerca volvulus 0.1524 0.9241 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0286 0.0062 0.0062
Schistosoma mansoni cercarial elastase (S01 family) 0.0286 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.0595 0.2353 0.2546
Brugia malayi Trypsin family protein 0.1524 0.9241 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0286 0.0062 0.0062
Mycobacterium ulcerans hypothetical protein 0.0286 0.0062 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0286 0.0062 0.0062
Brugia malayi Trypsin-like protease protein 5 0.0286 0.0062 0.0067
Schistosoma mansoni cercarial elastase (S01 family) 0.0286 0.0062 0.0062
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0286 0.0062 0.0067
Loa Loa (eye worm) TK/ROR protein kinase 0.0595 0.2353 0.2546
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0523 0.1821 0.7678
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1524 0.9241 0.9241
Schistosoma mansoni cercarial elastase (S01 family) 0.0286 0.0062 0.0062
Brugia malayi Trypsin family protein 0.0286 0.0062 0.0067
Brugia malayi Trypsin family protein 0.0286 0.0062 0.0067

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.000048 M Histamine H2 receptor antagonist activity (chronotropic response to histamine) in guinea pig right atrium ChEMBL. 2888895
ED50 (functional) = 0.000048 M Histamine H2 receptor antagonist activity (chronotropic response to histamine) in guinea pig right atrium ChEMBL. 2888895
ED50 (functional) = 0.0518 mg kg-1 Reduction in gastric acid secretion under histamine[160 ug/(kg h)] stimulation in anesthetized dogs after intravenous administration ChEMBL. 2888895

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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