Detailed information for compound 1401498

Basic information

Technical information
  • TDR Targets ID: 1401498
  • Name: 4-nitro-N-(pyridin-4-ylmethyl)aniline
  • MW: 229.235 | Formula: C12H11N3O2
  • H donors: 1 H acceptors: 3 LogP: 2.16 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(cc1)NCc1ccncc1
  • InChi: 1S/C12H11N3O2/c16-15(17)12-3-1-11(2-4-12)14-9-10-5-7-13-8-6-10/h1-8,14H,9H2
  • InChiKey: IRAQCAZDHFQRFW-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-nitro-N-(4-pyridylmethyl)aniline
  • (4-nitrophenyl)-(4-pyridylmethyl)amine
  • T5238380
  • ZINC07155654

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania donovani ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans hypothetical protein Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum ko:K00850 6-phosphofructokinase [EC2.7.1.11], putative Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania infantum ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Leishmania braziliensis ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania major ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Leishmania mexicana 6-phospho-1-fructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium ulcerans 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758

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
Mycobacterium ulcerans hypothetical protein 0.0882 0.3172 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0052 0.0163
Giardia lamblia Hypothetical protein 0.0882 0.3172 0.5
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.0502 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0882 0.3172 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0502 0.1582
Echinococcus multilocularis Transglutaminase 0.0882 0.3172 0.5
Echinococcus granulosus Transglutaminase 0.0882 0.3172 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0502 0.1582
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0502 0.1582
Trichomonas vaginalis peptide N-glycanase, putative 0.0882 0.3172 1
Mycobacterium tuberculosis Conserved protein 0.0882 0.3172 0.5
Mycobacterium ulcerans hypothetical protein 0.0882 0.3172 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0882 0.3172 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.0882 0.3172 0.5
Brugia malayi Thioredoxin family protein 0.0882 0.3172 1
Mycobacterium ulcerans transglutaminase family protein 0.0882 0.3172 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0052 0.0163
Schistosoma mansoni hypothetical protein 0.0882 0.3172 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0882 0.3172 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0502 0.1582
Mycobacterium tuberculosis Hypothetical protein 0.0882 0.3172 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0882 0.3172 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0502 0.1582
Mycobacterium tuberculosis Long conserved protein 0.0882 0.3172 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0502 0.1582
Giardia lamblia Transglutaminase/protease, putative 0.0882 0.3172 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 3.3808 uM PUBCHEM_BIOASSAY: Tb PFK orthogonal confirmatory assay using ATP depletion (Kinase-Glo Plus) as an alternative measure of Tb PFK activity: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] ChEMBL. No reference
Potency (functional) 5.3582 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.5686 uM PUBCHEM_BIOASSAY: Inhibitors of T. brucei phosphofructokinase: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (binding) 17.7828 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

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