Detailed information for compound 106191

Basic information

Technical information
  • TDR Targets ID: 106191
  • Name: 3-N-[2-[[5-(dimethylaminomethyl)furan-2-yl]me thylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-th iadiazole-3,4-diamine
  • MW: 345.484 | Formula: C13H23N5O2S2
  • H donors: 2 H acceptors: 3 LogP: 0.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1[nH]s(=O)[nH]c1NCCSCc1ccc(o1)CN(C)C
  • InChi: 1S/C13H21N5O2S2/c1-14-12-13(17-22(19)16-12)15-6-7-21-9-11-5-4-10(20-11)8-18(2)3/h4-5H,6-9H2,1-3H3,(H,14,16)(H,15,17)
  • InChiKey: MLEQRRUOXXDANO-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N3-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-N4-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
  • N3-[2-[[5-(dimethylaminomethyl)-2-furyl]methylthio]ethyl]-N4-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
  • N3-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-N4-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
  • [5-[[2-[[1-keto-4-(methylamino)-1,2,5-thiadiazol-3-yl]amino]ethylthio]methyl]-2-furyl]methyl-dimethyl-amine
  • ORF 17583
  • N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-N'-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
  • N-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-N'-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
  • N-[2-[[5-(dimethylaminomethyl)-2-furyl]methylthio]ethyl]-N'-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
  • [5-[[2-[(1-keto-4-methylamino-1,2,5-thiadiazol-3-yl)amino]ethylthio]methyl]-2-furyl]methyl-dimethyl-amine
  • 78441-46-0
  • Orf-17583
  • 1,2,5-Thiadiazole-3,4-diamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-, 1-oxide
  • BL 6217
  • N-(4-(Methylamino)-1-oxo-1,2,5-thiadiazol-3-yl)-2-((5-(dimethylaminomethyl)-2-furyl)methylthio)ethylamine

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
Brugia malayi Trypsin family protein 0.0308 0.0232 0.0251
Schistosoma mansoni cercarial elastase (S01 family) 0.0308 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.0308 0.0232 0.0251
Onchocerca volvulus 0.0308 0.0232 0.0251
Brugia malayi Muscle positioning protein 4 0.0377 0.0735 0.0794
Plasmodium falciparum cysteine repeat modular protein 1 0.0679 0.2941 0.5
Loa Loa (eye worm) hypothetical protein 0.0308 0.0232 0.0251
Loa Loa (eye worm) hypothetical protein 0.0679 0.2941 0.3177
Brugia malayi Trypsin-like protease protein 5 0.0308 0.0232 0.0251
Schistosoma mansoni cercarial elastase (S01 family) 0.0308 0.0232 0.0232
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0308 0.0232 0.0232
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0308 0.0232 0.0232
Toxoplasma gondii PAN domain-containing protein 0.1272 0.7278 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0308 0.0232 0.0251
Brugia malayi Trypsin family protein 0.1543 0.9255 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0518 0.1765 0.1907
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0308 0.0232 0.0232
Onchocerca volvulus 0.0308 0.0232 0.0251
Onchocerca volvulus 0.1234 0.6999 0.7563
Loa Loa (eye worm) hypothetical protein 0.0308 0.0232 0.0251
Onchocerca volvulus 0.0679 0.2941 0.3177
Schistosoma mansoni cercarial elastase (S01 family) 0.0308 0.0232 0.0232
Brugia malayi Kringle domain containing protein 0.0679 0.2941 0.3177
Loa Loa (eye worm) prolyl oligopeptidase 0.0518 0.1765 0.1907
Schistosoma mansoni hypothetical protein 0.0308 0.0232 0.0232
Onchocerca volvulus 0.0308 0.0232 0.0251
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0518 0.1765 0.5659
Brugia malayi hypothetical protein 0.0308 0.0232 0.0251
Loa Loa (eye worm) trypsin family protein 0.0308 0.0232 0.0251
Leishmania major hypothetical protein, conserved 0.0679 0.2941 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0308 0.0232 0.0232
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0679 0.2941 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0308 0.0232 0.0232
Trypanosoma cruzi hypothetical protein, conserved 0.0679 0.2941 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0679 0.2941 1
Brugia malayi prolyl oligopeptidase family protein 0.0518 0.1765 0.1907
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1543 0.9255 0.9255
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0518 0.1765 0.1765
Schistosoma mansoni cercarial elastase (S01 family) 0.0308 0.0232 0.0232
Schistosoma mansoni cercarial elastase (S01 family) 0.0308 0.0232 0.0232
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0308 0.0232 0.0232
Brugia malayi Trypsin family protein 0.0308 0.0232 0.0251
Loa Loa (eye worm) hypothetical protein 0.0308 0.0232 0.0251
Schistosoma mansoni cercarial elastase (S01 family) 0.0308 0.0232 0.0232
Toxoplasma gondii PAN domain-containing protein 0.1272 0.7278 1
Onchocerca volvulus 0.0377 0.0735 0.0794
Echinococcus granulosus tissue type plasminogen activator 0.0679 0.2941 1
Schistosoma mansoni hypothetical protein 0.0679 0.2941 0.2941
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0308 0.0232 0.0232
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0337 0.0444 0.0444
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.036 0.0609 0.0609
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0518 0.1765 0.5659
Loa Loa (eye worm) hypothetical protein 0.1543 0.9255 1
Mycobacterium ulcerans hypothetical protein 0.0308 0.0232 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0308 0.0232 0.0232
Brugia malayi Protein kinase domain containing protein 0.0679 0.2941 0.3177
Schistosoma mansoni hypothetical protein 0.0308 0.0232 0.0232
Brugia malayi Trypsin family protein 0.0308 0.0232 0.0251
Schistosoma mansoni cercarial elastase (S01 family) 0.0308 0.0232 0.0232
Onchocerca volvulus 0.0308 0.0232 0.0251
Onchocerca volvulus 0.1543 0.9255 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0679 0.2941 0.3177
Loa Loa (eye worm) hypothetical protein 0.0377 0.0735 0.0794
Onchocerca volvulus 0.0308 0.0232 0.0251
Loa Loa (eye worm) hypothetical protein 0.1543 0.9255 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0308 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.0308 0.0232 0.0251

Activities

Activity type Activity value Assay description Source Reference
-Log KB (binding) = 7.85 In vitro inhibition of Histamine H2 receptor by measuring its ability to block dimaprit-stimulated chronotropic response of guinea pig atrium strips ChEMBL. 6121913
-Log KB (binding) = 7.85 In vitro inhibition of Histamine H2 receptor by measuring its ability to block dimaprit-stimulated chronotropic response of guinea pig atrium strips ChEMBL. 6121913
ED50 (functional) = 0.05 mg kg-1 Inhibition of acid output in dogs (iv) ChEMBL. 6121913
ED50 (functional) = 0.3 mg kg-1 Inhibition of acid output in dogs (po) ChEMBL. 6121913
Ratio (functional) = 6 Ratio (po/iv) value of the compound ChEMBL. 6121913
Slope (binding) = 1.03 Slope value of the compound ChEMBL. 6121913

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.