Detailed information for compound 1416832

Basic information

Technical information
  • TDR Targets ID: 1416832
  • Name: 2-acetamido-N-[1-(3-nitropyridin-2-yl)piperid in-4-yl]-3-phenylpropanamide
  • MW: 411.454 | Formula: C21H25N5O4
  • H donors: 2 H acceptors: 5 LogP: 2.34 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC(C(=O)NC1CCN(CC1)c1ncccc1[N+](=O)[O-])Cc1ccccc1
  • InChi: 1S/C21H25N5O4/c1-15(27)23-18(14-16-6-3-2-4-7-16)21(28)24-17-9-12-25(13-10-17)20-19(26(29)30)8-5-11-22-20/h2-8,11,17-18H,9-10,12-14H2,1H3,(H,23,27)(H,24,28)
  • InChiKey: MXFHSNLXGIIXNP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-acetamido-N-[1-(3-nitro-2-pyridyl)-4-piperidyl]-3-phenyl-propanamide
  • 2-acetamido-N-[1-(3-nitro-2-pyridyl)-4-piperidinyl]-3-phenylpropanamide
  • 2-acetamido-N-[1-(3-nitro-2-pyridyl)-4-piperidyl]-3-phenyl-propionamide
  • 2-acetamido-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-3-phenyl-propanamide
  • 2-Acetylamino-N-(3'-nitro-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-yl)-3-phenyl-propionamide
  • MLS000559321
  • SMR000173734
  • ASN 10814046

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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0132 0.211 1
Echinococcus granulosus tar DNA binding protein 0.027 0.4631 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0179 0.2967 0.2965
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0016 0.0003 0.0003
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0016 0.0003 0.0003
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0132 0.211 1
Brugia malayi Latrophilin receptor protein 2 0.0179 0.2967 0.2967
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0016 0.0003 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0132 0.211 0.4554
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0016 0.0003 0.5
Schistosoma mansoni tar DNA-binding protein 0.027 0.4631 0.6864
Brugia malayi latrophilin 2 splice variant baaae 0.0387 0.6745 0.6745
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0132 0.211 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.2914 0.2912
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0176 0.2914 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0132 0.211 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0132 0.211 0.4554
Brugia malayi RNA binding protein 0.027 0.4631 0.4631
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0132 0.211 0.3126
Brugia malayi hypothetical protein 0.0025 0.0158 0.0158
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0132 0.211 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0566 1 1
Echinococcus multilocularis GPCR, family 2 0.0179 0.2967 0.6405
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0179 0.2967 0.2967
Loa Loa (eye worm) isocitrate dehydrogenase 0.0132 0.211 0.2108
Brugia malayi Probable isocitrate dehydrogenase 0.0016 0.0003 0.0003
Echinococcus multilocularis tar DNA binding protein 0.027 0.4631 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0132 0.211 0.4554
Brugia malayi Probable isocitrate dehydrogenase 0.0016 0.0003 0.0003
Echinococcus granulosus GPCR family 2 0.0179 0.2967 0.6405
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.027 0.4631 0.4629
Schistosoma mansoni hypothetical protein 0.0179 0.2967 0.4396
Brugia malayi RNA recognition motif domain containing protein 0.027 0.4631 0.4631
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0179 0.2967 0.6405
Schistosoma mansoni tar DNA-binding protein 0.027 0.4631 0.6864
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0179 0.2967 0.6405
Schistosoma mansoni hypothetical protein 0.0179 0.2967 0.4396
Toxoplasma gondii isocitrate dehydrogenase 0.0132 0.211 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0132 0.211 0.4554
Loa Loa (eye worm) hypothetical protein 0.0387 0.6745 0.6744
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0132 0.211 0.4554
Brugia malayi Isocitrate dehydrogenase 0.0132 0.211 0.211
Schistosoma mansoni tar DNA-binding protein 0.027 0.4631 0.6864
Leishmania major hypothetical protein, conserved 0.0025 0.0158 0.0739
Loa Loa (eye worm) hypothetical protein 0.0566 1 1
Schistosoma mansoni tar DNA-binding protein 0.027 0.4631 0.6864
Loa Loa (eye worm) RNA binding protein 0.027 0.4631 0.4629
Schistosoma mansoni hypothetical protein 0.0179 0.2967 0.4396
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0132 0.211 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0016 0.0003 0.5
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0016 0.0003 0.0003
Brugia malayi TAR-binding protein 0.027 0.4631 0.4631
Brugia malayi Calcitonin receptor-like protein seb-1 0.0566 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0132 0.211 1
Entamoeba histolytica tartrate dehydrogenase, putative 0.0016 0.0003 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0132 0.211 0.4554
Loa Loa (eye worm) hypothetical protein 0.0179 0.2967 0.2965
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0179 0.2967 0.6405
Brugia malayi N-terminal motif family protein 0.0176 0.2914 0.2914
Loa Loa (eye worm) TAR-binding protein 0.027 0.4631 0.4629
Schistosoma mansoni hypothetical protein 0.0387 0.6745 1
Brugia malayi isocitrate dehydrogenase 0.0132 0.211 0.211
Schistosoma mansoni hypothetical protein 0.0179 0.2967 0.4396
Schistosoma mansoni tar DNA-binding protein 0.027 0.4631 0.6864
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0179 0.2967 0.6405
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0132 0.211 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0158 0.0156
Toxoplasma gondii isocitrate dehydrogenase 0.0132 0.211 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0016 0.0003 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.632 uM PUBCHEM_BIOASSAY: qHTS of small molecules that selectively kill Giardia lamblia: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540272] ChEMBL. No reference
Potency (functional) 8.2604 uM PUBCHEM_BIOASSAY: qHTS of small molecules that selectively kill Giardia lamblia: Hit Validation in HepG2 cytotox. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540272] 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Giardia lamblia

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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