Detailed information for compound 1281429

Basic information

Technical information
  • TDR Targets ID: 1281429
  • Name: (4-hydroxy-3-nitrophenyl)methylsulfanylmethan imidamide hydrochloride
  • MW: 263.701 | Formula: C8H10ClN3O3S
  • H donors: 2 H acceptors: 3 LogP: 2.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)SCc1ccc(c(c1)[N+](=O)[O-])O.Cl
  • InChi: 1S/C8H9N3O3S.ClH/c9-8(10)15-4-5-1-2-7(12)6(3-5)11(13)14;/h1-3,12H,4H2,(H3,9,10);1H
  • InChiKey: YUDGUWOQSKXRAE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4-hydroxy-3-nitro-phenyl)methylsulfanylformamidine hydrochloride
  • [(4-hydroxy-3-nitrophenyl)methylthio]formamidine hydrochloride
  • [(4-hydroxy-3-nitro-benzyl)thio]formamidine hydrochloride
  • (4-hydroxy-3-nitro-phenyl)methylsulfanylmethanimidamide hydrochloride
  • 2-(4-Hydroxy-3-nitro-benzyl)-isothiourea
  • MLS000776836
  • SMR000413234

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1352 0.8932 0.8932
Echinococcus granulosus hexokinase type 2 0.1492 1 1
Onchocerca volvulus 0.1492 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1315 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1315 0.5
Loa Loa (eye worm) hexokinase type II 0.1492 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1386 0.9185 0.8078
Echinococcus multilocularis hexokinase 0.1492 1 1
Trypanosoma brucei hexokinase, putative 0.1492 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1315 0.5
Entamoeba histolytica hexokinase 2 0.1492 1 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.1315 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1315 0.5
Loa Loa (eye worm) hypothetical protein 0.1018 0.6383 0.6383
Onchocerca volvulus 0.1492 1 1
Echinococcus granulosus hexokinase 0.1492 1 1
Trypanosoma cruzi hexokinase, putative 0.1492 1 0.5
Loa Loa (eye worm) hexokinase 0.1492 1 1
Schistosoma mansoni hexokinase 0.1492 1 1
Brugia malayi Hexokinase family protein 0.0462 0.2145 0.2145
Plasmodium vivax hexokinase, putative 0.1492 1 0.5
Echinococcus multilocularis hexokinase type 2 0.1492 1 1
Leishmania major hexokinase, putative 0.1492 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1315 0.5
Trypanosoma brucei hexokinase 0.1492 1 0.5
Brugia malayi Hexokinase family protein 0.1492 1 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4976 0.4976
Loa Loa (eye worm) hexokinase 0.1492 1 1
Treponema pallidum hexokinase (hxk) 0.1492 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4976 0.4976
Onchocerca volvulus 0.1492 1 1
Echinococcus multilocularis hexokinase 0.1492 1 1
Echinococcus granulosus hexokinase 0.1492 1 1
Brugia malayi Hexokinase family protein 0.0936 0.5761 0.5761
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1315 0.5
Brugia malayi hexokinase type II 0.0475 0.2242 0.2242
Leishmania major hexokinase, putative 0.1492 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0475 0.2242 0.2242
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1315 0.5
Plasmodium falciparum hexokinase 0.1492 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1315 0.5
Toxoplasma gondii hexokinase 0.1492 1 0.5
Trypanosoma brucei hexokinase 0.1492 1 0.5
Trypanosoma cruzi hexokinase, putative 0.1492 1 0.5
Entamoeba histolytica hexokinase 1 0.1492 1 1
Loa Loa (eye worm) hexokinase 0.0936 0.5761 0.5761
Echinococcus granulosus hexokinase 0.1492 1 1
Loa Loa (eye worm) hexokinase 0.0462 0.2145 0.2145
Echinococcus multilocularis hexokinase 0.1492 1 1
Loa Loa (eye worm) hypothetical protein 0.1323 0.8705 0.8705
Brugia malayi nuclear hormone receptor 0.1352 0.8932 0.8932
Loa Loa (eye worm) hypothetical protein 0.0475 0.2242 0.2242

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0147 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 15.8114 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

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