Detailed information for compound 1242923

Basic information

Technical information
  • TDR Targets ID: 1242923
  • Name: N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]- N'-phenyloxamide
  • MW: 410.423 | Formula: C21H22N4O5
  • H donors: 2 H acceptors: 5 LogP: 2.54 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(=O)Nc1ccccc1)NCC1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C21H22N4O5/c26-19(20(27)23-17-4-2-1-3-5-17)22-14-15-10-12-24(13-11-15)21(28)16-6-8-18(9-7-16)25(29)30/h1-9,15H,10-14H2,(H,22,26)(H,23,27)
  • InChiKey: JBNKWZALIFLPMA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[[1-(4-nitrobenzoyl)-4-piperidyl]methyl]-N'-phenyl-oxamide
  • N-[[1-[(4-nitrophenyl)-oxomethyl]-4-piperidinyl]methyl]-N'-phenyloxamide
  • N-[[1-(4-nitrophenyl)carbonylpiperidin-4-yl]methyl]-N'-phenyl-ethanediamide
  • BAS 01155435
  • N-[1-(4-Nitro-benzoyl)-piperidin-4-ylmethyl]-N'-phenyl-oxalamide
  • ZINC04892421
  • MLS000718001
  • SMR000279569

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0214 0.0271
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0114 0.0136
Brugia malayi Pre-SET motif family protein 0.0235 0.5944 0.7983
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0115 0.2438 0.3536
Brugia malayi Pre-SET motif family protein 0.0034 0.0036 0.0031
Loa Loa (eye worm) TAR-binding protein 0.0071 0.1146 0.1525
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0108 0.2211 0.2201
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0162 0.382 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.7442 0.7442
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0036 0.0095
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0036 0.0095
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0036 0.0095
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0115 0.2438 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0214 0.0271
Loa Loa (eye worm) hypothetical protein 0.004 0.0214 0.0271
Brugia malayi hypothetical protein 0.0055 0.066 0.0871
Plasmodium vivax SET domain protein, putative 0.0034 0.0036 0.0061
Schistosoma mansoni survival motor neuron protein 0.0058 0.0759 0.3078
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0162 0.382 1
Schistosoma mansoni hypothetical protein 0.0078 0.1352 0.5522
Loa Loa (eye worm) hypothetical protein 0.0286 0.7442 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0036 0.0061
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0047 0.043 0.0969
Loa Loa (eye worm) dihydrofolate reductase 0.0047 0.043 0.0561
Schistosoma mansoni hypothetical protein 0.0058 0.0759 0.3078
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0214 0.0201
Onchocerca volvulus 0.004 0.0214 0.0292
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0235 0.5944 0.7983
Mycobacterium ulcerans thymidylate synthase 0.0115 0.2438 1
Brugia malayi dihydrofolate reductase family protein 0.0047 0.043 0.0561
Loa Loa (eye worm) beta-lactamase 0.004 0.0214 0.0271
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0115 0.2419 0.3239
Loa Loa (eye worm) thymidylate synthase 0.0115 0.2438 0.3264
Schistosoma mansoni tar DNA-binding protein 0.0071 0.1146 0.4673
Schistosoma mansoni tar DNA-binding protein 0.0071 0.1146 0.4673
Echinococcus multilocularis dihydrofolate reductase 0.0047 0.043 0.0417
Brugia malayi beta-lactamase family protein 0.004 0.0214 0.0271
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0269 0.6953 0.9342
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0162 0.382 1
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0214 0.0214
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.0114 0.0101
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0217 0.0838
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0115 0.2419 0.3239
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.2884 0.3865
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.1352 0.1802
Echinococcus multilocularis thymidylate synthase 0.0115 0.2438 0.2428
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0036 0.0023
Schistosoma mansoni hypothetical protein 0.0036 0.0114 0.0416
Schistosoma mansoni hypothetical protein 0.0036 0.0114 0.0416
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0114 0.0136
Loa Loa (eye worm) hypothetical protein 0.0034 0.0036 0.0031
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0114 0.0136
Echinococcus multilocularis GPCR, family 2 0.0036 0.0114 0.0101
Schistosoma mansoni tar DNA-binding protein 0.0071 0.1146 0.4673
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0108 0.2211 0.2211
Brugia malayi MH2 domain containing protein 0.0131 0.2884 0.3865
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0036 0.0095
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.0114 0.0114
Echinococcus multilocularis tumor protein p63 0.0373 1 1
Onchocerca volvulus 0.0115 0.2438 0.3523
Brugia malayi beta-lactamase 0.004 0.0214 0.0271
Loa Loa (eye worm) hypothetical protein 0.004 0.0214 0.0271
Echinococcus granulosus dihydrofolate reductase 0.0047 0.043 0.043
Brugia malayi thymidylate synthase 0.0115 0.2438 0.3264
Schistosoma mansoni hypothetical protein 0.0036 0.0114 0.0416
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.0114 0.0114
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.0114 0.0101
Brugia malayi Dihydrofolate reductase 0.0047 0.043 0.0561
Mycobacterium tuberculosis Hypothetical protein 0.0055 0.066 0.0709
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0055 0.066 0.1237
Giardia lamblia PHD finger protein 15 0.0033 0.0013 0.5
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0013 0.0013
Echinococcus granulosus thymidylate synthase 0.0115 0.2438 0.2438
Loa Loa (eye worm) hypothetical protein 0.0115 0.2419 0.3239
Echinococcus granulosus GPCR family 2 0.0036 0.0114 0.0114
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.1146 0.1525
Brugia malayi TAR-binding protein 0.0071 0.1146 0.1525
Echinococcus granulosus peregrin 0.0033 0.0013 0.0013
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 0.382 1
Brugia malayi jmjC domain containing protein 0.004 0.0217 0.0274
Loa Loa (eye worm) hypothetical protein 0.004 0.0214 0.0271
Loa Loa (eye worm) hypothetical protein 0.0036 0.0114 0.0136
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0115 0.2438 1
Onchocerca volvulus 0.0267 0.6896 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0047 0.043 0.0969
Chlamydia trachomatis dihydrofolate reductase 0.0047 0.043 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0703 0.0929
Schistosoma mansoni jumonji domain containing protein 0.0086 0.1561 0.6383
Brugia malayi follicle stimulating hormone receptor 0.0269 0.6953 0.9342
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.2884 0.3865
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.1042 0.1385
Schistosoma mansoni tar DNA-binding protein 0.0071 0.1146 0.4673
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0214 0.0829
Brugia malayi hypothetical protein 0.0286 0.7442 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0759 0.1004
Toxoplasma gondii ABC1 family protein 0.004 0.0214 0.0528
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 0.382 1
Schistosoma mansoni cellular tumor antigen P53 0.0055 0.065 0.2628
Loa Loa (eye worm) RNA binding protein 0.0071 0.1146 0.1525
Echinococcus granulosus jumonji domain containing protein 0.0046 0.0392 0.0392
Onchocerca volvulus 0.004 0.0214 0.0292
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0162 0.382 1
Brugia malayi beta-lactamase family protein 0.004 0.0214 0.0271
Schistosoma mansoni dihydrofolate reductase 0.0047 0.043 0.1718
Loa Loa (eye worm) hypothetical protein 0.004 0.0214 0.0271
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0036 0.0023
Loa Loa (eye worm) hypothetical protein 0.004 0.0214 0.0271
Loa Loa (eye worm) hypothetical protein 0.0055 0.065 0.0858
Schistosoma mansoni hypothetical protein 0.0036 0.0114 0.0416
Brugia malayi jmjC domain containing protein 0.0108 0.2211 0.2959
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0217 0.0838
Echinococcus multilocularis jumonji domain containing protein 0.0046 0.0392 0.0379
Loa Loa (eye worm) hypothetical protein 0.0078 0.1352 0.1802
Onchocerca volvulus 0.0034 0.0036 0.0034
Onchocerca volvulus 0.0058 0.0759 0.1084
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.1146 0.1525
Plasmodium vivax hypothetical protein, conserved 0.004 0.0214 0.0528
Echinococcus multilocularis lysine specific demethylase 5A 0.004 0.0217 0.0204
Onchocerca volvulus 0.0055 0.065 0.0926
Schistosoma mansoni tar DNA-binding protein 0.0071 0.1146 0.4673
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0214 0.0829
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.066 0.0667
Echinococcus granulosus tar DNA binding protein 0.0071 0.1146 0.1146
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0047 0.043 0.0343
Loa Loa (eye worm) hypothetical protein 0.004 0.0214 0.0271
Echinococcus granulosus lysine specific demethylase 5A 0.004 0.0217 0.0217
Loa Loa (eye worm) jmjC domain-containing protein 0.004 0.0217 0.0274
Echinococcus multilocularis tar DNA binding protein 0.0071 0.1146 0.1134
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.7442 0.7439
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0254 0.6503 1
Brugia malayi RNA binding protein 0.0071 0.1146 0.1525
Brugia malayi Calcitonin receptor-like protein seb-1 0.0115 0.2419 0.3239
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0036 0.0036
Trichomonas vaginalis set domain proteins, putative 0.0267 0.6896 1
Onchocerca volvulus 0.004 0.0214 0.0292

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 63.0957 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

Species name Source Reference Is orphan
Plasmodium falciparum 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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