Detailed information for compound 1255841

Basic information

Technical information
  • TDR Targets ID: 1255841
  • Name: N-[2-(4-methyl-2-nitrophenoxy)ethyl]prop-2-en -1-amine; oxalic acid
  • MW: 326.302 | Formula: C14H18N2O7
  • H donors: 3 H acceptors: 6 LogP: -0.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.C=CCNCCOc1ccc(cc1[N+](=O)[O-])C
  • InChi: 1S/C12H16N2O3.C2H2O4/c1-3-6-13-7-8-17-12-5-4-10(2)9-11(12)14(15)16;3-1(4)2(5)6/h3-5,9,13H,1,6-8H2,2H3;(H,3,4)(H,5,6)
  • InChiKey: FVLILAPXXPXODY-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(4-methyl-2-nitro-phenoxy)ethyl]prop-2-en-1-amine; oxalic acid
  • allyl-[2-(4-methyl-2-nitro-phenoxy)ethyl]amine; oxalic acid
  • ethanedioic acid; N-[2-(4-methyl-2-nitro-phenoxy)ethyl]prop-2-en-1-amine
  • N-[2-(4-methyl-2-nitrophenoxy)ethyl]-2-propen-1-amine oxalate
  • SMR000271353
  • MLS000666770

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214

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 tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
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 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major 0.214 1 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.0917 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0917 0.5
Toxoplasma gondii fructose-bisphospatase II 0.214 1 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.214 1 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0917 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.214 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0917 0.5
Trypanosoma brucei fructose-1,6-bisphosphatase 0.214 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0917 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.214 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0917 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.214 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0917 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.0917 0.5
Echinococcus granulosus fructose 16 bisphosphatase 1 0.214 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0917 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.0917 0.5
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.214 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0917 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.0917 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.8914 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 (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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

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.