Detailed information for compound 605665

Basic information

Technical information
  • TDR Targets ID: 605665
  • Name: (2,4-dinitrophenyl)-piperidin-1-ylmethanone
  • MW: 279.249 | Formula: C12H13N3O5
  • H donors: 0 H acceptors: 5 LogP: 1.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N1CCCCC1
  • InChi: 1S/C12H13N3O5/c16-12(13-6-2-1-3-7-13)10-5-4-9(14(17)18)8-11(10)15(19)20/h4-5,8H,1-3,6-7H2
  • InChiKey: BGFJBFFMFMSGJJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2,4-dinitrophenyl)-(1-piperidyl)methanone
  • (2,4-dinitrophenyl)-piperidino-methanone
  • (2,4-dinitrophenyl)-piperidin-1-yl-methanone
  • ZINC02031352
  • (2,4-Dinitro-phenyl)-piperidin-1-yl-methanone
  • BAS 00255606
  • Oprea1_316162
  • Oprea1_838126

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 hypothetical protein 0.0036 0.1027 1
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.0632 0.1289
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0167 0.2043
Trichomonas vaginalis DNA helicase recq, putative 0.0013 0.0263 0.3973
Entamoeba histolytica Ran family GTPase 0.0021 0.054 0.5258
Entamoeba histolytica hypothetical protein 0.0036 0.1027 1
Echinococcus multilocularis snurportin 1 0.0305 1 1
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.054 0.6744
Brugia malayi hypothetical protein 0.0036 0.1027 0.2121
Treponema pallidum ATP-dependent DNA helicase 0.0005 0.0006 0.5
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.054 0.6799
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0167 0.0147
Loa Loa (eye worm) hypothetical protein 0.0148 0.477 0.4767
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.054 0.8822
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.054 0.0521
Schistosoma mansoni importin beta-1 0.0029 0.0791 0.0786
Leishmania major GTP-binding protein, putative 0.0021 0.054 0.8795
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0791 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.477 0.4767
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0167 0.0147
Plasmodium vivax importin-beta 2, putative 0.0029 0.0791 1
Brugia malayi RNA, U transporter 1 0.0081 0.2546 0.5318
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0791 0.0773
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0465 0.0459
Leishmania major importin beta-1 subunit, putative 0.0023 0.0611 1
Schistosoma mansoni ran 0.0021 0.054 0.0534
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0167 0.0147
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0167 0.2043
Echinococcus multilocularis muscleblind protein 1 0.0148 0.477 0.476
Schistosoma mansoni hypothetical protein 0.0305 1 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0167 0.0147
Schistosoma mansoni DNA helicase recq1 0.001 0.0167 0.016
Plasmodium vivax transportin, putative 0.0005 0.002 0.0248
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0791 1
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0611 0.9663
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1027 0.1009
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1027 0.1009
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0536 0.6688
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.054 0.1096
Toxoplasma gondii HEAT repeat-containing protein 0.0005 0.002 0.0169
Entamoeba histolytica recQ family DNA helicase 0.0005 0.0006 0.0062
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0369 0.462
Trichomonas vaginalis ran, putative 0.0021 0.054 0.8499
Brugia malayi Importin beta-1 subunit 0.0029 0.0791 0.1625
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0611 0.9663
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0632 1
Entamoeba histolytica hypothetical protein 0.0036 0.1027 1
Brugia malayi Muscleblind-like protein 0.0148 0.477 1
Loa Loa (eye worm) RecQ helicase 0.0024 0.0632 0.0626
Entamoeba histolytica hypothetical protein 0.0036 0.1027 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0167 0.031
Echinococcus granulosus importin subunit beta 1 0.0029 0.0791 0.0773
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0791 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0263 0.4241
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.001 0.0167 0.1906
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.0375 0.4744
Echinococcus multilocularis muscleblind protein 0.0148 0.477 0.476
Loa Loa (eye worm) hypothetical protein 0.0029 0.0791 0.0786
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.054 0.6825
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.054 0.0521
Echinococcus granulosus muscleblind protein 0.0148 0.477 0.476
Loa Loa (eye worm) hypothetical protein 0.012 0.3828 0.3824
Entamoeba histolytica HEAT repeat domain containing protein 0.0005 0.002 0.0191
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.0632 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0167 0.016
Loa Loa (eye worm) importin-beta domain-containing protein 0.0005 0.002 0.0013
Toxoplasma gondii HEAT repeat-containing protein 0.0005 0.002 0.0169
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.054 1
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0263 0.256
Loa Loa (eye worm) hypothetical protein 0.001 0.0167 0.016
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0263 0.3153
Plasmodium falciparum importin beta, putative 0.0029 0.0791 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.054 0.0534
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0305 1 1
Loa Loa (eye worm) kap beta 3 protein 0.0005 0.002 0.0013
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1027 0.1021
Schistosoma mansoni ran 0.0021 0.054 0.0534
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.054 0.6744
Entamoeba histolytica hypothetical protein 0.0023 0.0611 0.5952
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.054 0.8822
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0611 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0167 0.031
Echinococcus granulosus bloom syndrome protein 0.0024 0.0632 0.0614
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0263 0.4112
Schistosoma mansoni importin-beta 2 0.0005 0.002 0.0013
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0611 0.9663
Echinococcus multilocularis bloom syndrome protein 0.0024 0.0632 0.0614
Schistosoma mansoni hypothetical protein 0.0036 0.1027 0.1021
Schistosoma mansoni DNA helicase recq5 0.001 0.0167 0.016

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 4.86 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 4.86 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 12.5 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) > 12.5 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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