Detailed information for compound 1459104

Basic information

Technical information
  • TDR Targets ID: 1459104
  • Name: 2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)propa namide
  • MW: 285.298 | Formula: C15H15N3O3
  • H donors: 1 H acceptors: 4 LogP: 1.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(c1ccc(cc1)[N+](=O)[O-])C)NCc1cccnc1
  • InChi: 1S/C15H15N3O3/c1-11(13-4-6-14(7-5-13)18(20)21)15(19)17-10-12-3-2-8-16-9-12/h2-9,11H,10H2,1H3,(H,17,19)
  • InChiKey: ODCUAQZUJMVWDW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-nitrophenyl)-N-(3-pyridylmethyl)propanamide
  • 2-(4-nitrophenyl)-N-(3-pyridylmethyl)propionamide
  • 2-(4-nitrophenyl)-N-(3-pyridinylmethyl)propanamide
  • MLS001164564
  • SMR000497721

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0318 0.9096 0.9763
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0118 0.3128 0.5466
Echinococcus multilocularis fk506 binding protein 0.0118 0.3128 0.5466
Echinococcus granulosus muscleblind protein 0.018 0.5 0.8739
Loa Loa (eye worm) STAT protein 0.0153 0.4185 0.4185
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0118 0.3128 1
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.1034 0.3061
Leishmania major peptidylprolyl isomerase-like protein 0.0118 0.3128 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.4841 0.846
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0118 0.3128 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0267 0.0267
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0118 0.3128 0.3128
Loa Loa (eye worm) hypothetical protein 0.018 0.5 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0118 0.3128 1
Echinococcus multilocularis neuroglian 0.0027 0.043 0.0752
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0016 0.011 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0118 0.3128 0.5466
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.1162 0.3484
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0016 0.011 0.011
Brugia malayi STAT protein, DNA binding domain containing protein 0.0153 0.4185 0.4185
Echinococcus granulosus defective proboscis extension response 0.0021 0.0267 0.0467
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0016 0.011 0.011
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0016 0.011 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0118 0.3128 0.3128
Schistosoma mansoni nephrin 0.0027 0.043 0.0752
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0118 0.3128 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0016 0.011 0.0193
Loa Loa (eye worm) hypothetical protein 0.0021 0.0267 0.0267
Echinococcus multilocularis muscleblind protein 0.018 0.5 0.8739
Echinococcus granulosus twitchin 0.0027 0.043 0.0752
Schistosoma mansoni immunophilin 0.0118 0.3128 0.5466
Brugia malayi Fibronectin type III domain containing protein 0.0021 0.0267 0.0267
Echinococcus granulosus roundabout 2 0.0034 0.0638 0.1115
Schistosoma mansoni hypothetical protein 0.0016 0.011 0.0193
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.1162 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.4841 0.846
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0348 1 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.1034 0.3061
Schistosoma mansoni immunophilin 0.0101 0.2646 0.4625
Onchocerca volvulus 0.0016 0.011 0.0119
Echinococcus granulosus geminin 0.0205 0.5722 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.2646 0.2646
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0118 0.3128 0.5466
Echinococcus multilocularis Immunoglobulin 0.0021 0.0267 0.0467
Echinococcus granulosus Immunoglobulin 0.0021 0.0267 0.0467
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0016 0.011 0.5
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0118 0.3128 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0267 0.0267
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0118 0.3128 1
Schistosoma mansoni cell adhesion molecule 0.0028 0.0475 0.0831
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.4841 0.4841
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0021 0.0267 0.0467
Loa Loa (eye worm) hypothetical protein 0.0034 0.0638 0.0638
Echinococcus multilocularis Immunoglobulin 0.0021 0.0267 0.0467
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0016 0.011 0.5
Schistosoma mansoni fk506 binding protein 0.0016 0.011 0.0193
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.1162 0.3484
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0118 0.3128 0.3128
Loa Loa (eye worm) hypothetical protein 0.018 0.5 0.5
Echinococcus granulosus FK506 binding protein 2 0.0016 0.011 0.0193
Loa Loa (eye worm) hypothetical protein 0.0028 0.0475 0.0475
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0118 0.3128 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.1034 0.3061
Onchocerca volvulus 0.0016 0.011 0.0119
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0101 0.2646 0.4625
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0118 0.3128 1
Schistosoma mansoni tyrosine kinase 0.0014 0.0058 0.0101
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0118 0.3128 1
Echinococcus granulosus neuroglian 0.0027 0.043 0.0752
Loa Loa (eye worm) FKBP5 protein 0.0118 0.3128 0.3128
Onchocerca volvulus Tyrosine kinase homolog 0.0325 0.9317 1
Brugia malayi Muscleblind-like protein 0.018 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.5722 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.1162 0.3484
Schistosoma mansoni immunophilin 0.0118 0.3128 0.5466
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0118 0.3128 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0267 0.0267
Loa Loa (eye worm) hypothetical protein 0.0021 0.0267 0.0267
Echinococcus multilocularis 0.0016 0.011 0.0193
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0016 0.011 0.011
Brugia malayi hypothetical protein 0.0021 0.0267 0.0267
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0016 0.011 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0118 0.3128 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0118 0.3128 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0118 0.3128 1
Loa Loa (eye worm) acetyltransferase 0.0175 0.4841 0.4841
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0101 0.2646 0.4625
Leishmania major fk506-binding protein 1-like protein 0.0118 0.3128 1
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0016 0.011 0.0193
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0028 0.0475 0.0831
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0118 0.3128 0.5466
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0016 0.011 0.011
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0118 0.3128 1
Echinococcus multilocularis geminin 0.0205 0.5722 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0267 0.0267
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0016 0.011 0.011
Trichomonas vaginalis fk506-binding protein, putative 0.0118 0.3128 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0021 0.0267 0.0467
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.4694 0.8204
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0021 0.0267 0.0467
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.1162 1
Trichomonas vaginalis immunophilin, putative 0.0118 0.3128 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.011 0.011
Echinococcus multilocularis muscleblind protein 1 0.018 0.5 0.8739
Schistosoma mansoni vesicular amine transporter 0.0021 0.0267 0.0467
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0118 0.3128 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.1162 0.203
Schistosoma mansoni hypothetical protein 0.0205 0.5722 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0118 0.3128 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0267 0.0267
Loa Loa (eye worm) hypothetical protein 0.0034 0.0638 0.0638
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0016 0.011 0.011
Echinococcus multilocularis roundabout 2 0.0034 0.0638 0.1115

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 10.3225 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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