Detailed information for compound 171805

Basic information

Technical information
  • TDR Targets ID: 171805
  • Name: 2-[2-[2-(diaminomethylideneamino)ethyldisulfa nyl]ethyl]guanidine
  • MW: 236.361 | Formula: C6H16N6S2
  • H donors: 4 H acceptors: 0 LogP: -1.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)NCCSSCCNC(=N)N
  • InChi: 1S/C6H16N6S2/c7-5(8)11-1-3-13-14-4-2-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)
  • InChiKey: IRMTXMJNHRISQH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-(2-guanidinoethyldisulfanyl)ethyl]guanidine
  • 2-[2-[2-[bis(azanyl)methylideneamino]ethyldisulfanyl]ethyl]guanidine
  • bis(2-guanidinoethyl)disulfide
  • Lopac-G-4788
  • NCGC00015473-01
  • HSCI1_000328
  • 2-Guanidinoethyl disulfide
  • Lopac0_000490
  • Bis(2-guanidoethyl)disulphide
  • Guanidine, 1,1'-(dithiodiethylene)di-
  • Guanidine, N,N'-(dithiodi-2,1-ethanediyl)bis- (9CI)
  • Guanidinoethyl disulfide
  • Guanidoethyl disulfide
  • Guanylcystamine
  • N,N'-(Dithiodi-2,1-ethanediyl)bisguanidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
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
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3416 1 1
Brugia malayi hypothetical protein 0.0197 0.0047 0.0047
Loa Loa (eye worm) dUTP diphosphatase 0.3416 1 1
Wolbachia endosymbiont of Brugia malayi dUTPase 0.3416 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3416 1 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.3416 1 0.5
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.3416 1 0.5
Echinococcus multilocularis dUTP pyrophosphatase 0.3416 1 0.5
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.3416 1 1
Entamoeba histolytica hypothetical protein 0.223 0.6333 0.4682
Loa Loa (eye worm) hypothetical protein 0.0197 0.0047 0.0047
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.3416 1 1
Brugia malayi follicle stimulating hormone receptor 0.028 0.0303 0.0303
Entamoeba histolytica hypothetical protein 0.3416 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3416 1 1
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1186 0.3105 0.5
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.1186 0.3105 0.5
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.1186 0.3105 0.5
Entamoeba histolytica hypothetical protein 0.3416 1 1
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.3416 1 0.5
Entamoeba histolytica hypothetical protein 0.223 0.6333 0.4682
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3416 1 1
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.3416 1 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.3416 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.0303 0.0303
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.3416 1 0.5
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.3416 1 0.5
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.1186 0.3105 0.5
Echinococcus granulosus dUTP pyrophosphatase 0.3416 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.4 uM Concentration required for inhibition of nitric oxide production in LPS-activated mouse macrophages ChEMBL. 10560729
IC50 (functional) = 1.4 uM Inhibitory activity against nitric oxide production in LPS-activated mouse peritoneal macrophages ChEMBL. 10714491
IC50 (functional) = 1.4 uM Concentration required for inhibition of nitric oxide production in LPS-activated mouse macrophages ChEMBL. 10560729
IC50 (functional) = 1.4 uM Inhibitory activity against nitric oxide production in LPS-activated mouse peritoneal macrophages ChEMBL. 10714491
IC50 (functional) = 7.4 uM Inhibitory concentration of compound on nitric oxide (NO) production in lipopolysaccharide activated mouse peritoneal macrophages ChEMBL. 15780639
IC50 (functional) = 7.4 uM Inhibitory concentration of compound on nitric oxide (NO) production in lipopolysaccharide activated mouse peritoneal macrophages ChEMBL. 15780639
Inhibition (functional) = 39.1 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 1 microM ChEMBL. 10560729
Inhibition (functional) = 39.1 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 1 microM ChEMBL. 10560729
Inhibition (functional) = 76.3 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 3 microM ChEMBL. 10560729
Inhibition (functional) = 76.3 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 3 microM ChEMBL. 10560729
Inhibition (functional) = 102.3 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 10 microM ChEMBL. 10560729
Inhibition (functional) = 102.3 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 10 microM ChEMBL. 10560729
Inhibition (functional) = 105.1 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 30 microM ChEMBL. 10560729
Inhibition (functional) = 105.1 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 30 microM ChEMBL. 10560729
Inhibition (functional) = 105.3 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 100 microM ChEMBL. 10560729
Inhibition (functional) = 105.3 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 100 microM ChEMBL. 10560729
Potency (functional) = 0.0316 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 10560729

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.
 
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External resources for this compound

Bibliographic References

3 literature references were collected for this gene.

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