Detailed information for compound 1329362

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.291 | Formula: C16H13N3O6
  • H donors: 2 H acceptors: 5 LogP: 2.26 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(=O)c1ccccc1)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N
  • InChi: 1S/C16H13N3O6/c17-12-7-6-11(8-13(12)19(23)24)16(22)25-9-14(20)18-15(21)10-4-2-1-3-5-10/h1-8H,9,17H2,(H,18,20,21)
  • InChiKey: MWHLYLGEIKBDAX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Schistosoma mansoni hypothetical protein 0.0315 0.3844 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0422 0.5224 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0389 0.0834
Toxoplasma gondii ABC1 family protein 0.0043 0.0355 0.2123
Loa Loa (eye worm) hypothetical protein 0.0043 0.0355 0.0545
Brugia malayi RNA, U transporter 1 0.0084 0.0874 0.1673
Schistosoma mansoni hypothetical protein 0.017 0.1987 0.5073
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0124 0.1396 0.3505
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0283 0.021
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0355 0.0545
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0124 0.1396 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0355 0.0545
Echinococcus granulosus importin subunit beta 1 0.0029 0.0175 0.0266
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0103 0.0055
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0355 0.0744
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0188 0.0301
Mycobacterium ulcerans glutaminase 0.0267 0.3235 0.5915
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0124 0.1396 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0355 0.2123
Echinococcus granulosus snurportin 1 0.0315 0.3844 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0188 0.0301
Trichomonas vaginalis esterase, putative 0.0043 0.0355 0.0545
Trichomonas vaginalis set domain proteins, putative 0.0242 0.2911 0.5508
Onchocerca volvulus 0.0043 0.0355 0.0332
Onchocerca volvulus 0.0242 0.2911 0.5407
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0124 0.1396 0.2672
Loa Loa (eye worm) beta-lactamase 0.0043 0.0355 0.0545
Loa Loa (eye worm) hypothetical protein 0.0043 0.0355 0.0545
Loa Loa (eye worm) glutaminase 2 0.0267 0.3235 0.6138
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0103 0.0215
Entamoeba histolytica hypothetical protein 0.0038 0.0283 0.0405
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0355 0.0545
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3371 0.6194
Entamoeba histolytica hypothetical protein 0.0038 0.0283 0.0405
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0389 0.0744
Brugia malayi hypothetical protein 0.0025 0.0112 0.0215
Entamoeba histolytica hypothetical protein 0.0024 0.0103 0.0055
Loa Loa (eye worm) glutaminase 0.0267 0.3235 0.6138
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0188 0.0301
Schistosoma mansoni glutaminase 0.0267 0.3235 0.8385
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0188 0.0301
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0188 0.0301
Loa Loa (eye worm) hypothetical protein 0.0043 0.0355 0.0545
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0355 0.0744
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0422 0.5224 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0124 0.1396 0.2566
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.2533 0.4774
Leishmania major importin beta-1 subunit, putative 0.0024 0.0103 0.0215
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0124 0.1396 0.2566
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0422 0.5224 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0175 0.0194
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0112 0.0288
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0112 0.0288
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0112 0.0288
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0355 0.2123
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0422 0.5224 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0124 0.1396 0.2566
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0422 0.5224 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0422 0.5224 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0124 0.1396 0.1331
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0112 0.0288
Brugia malayi glutaminase DH11.1 0.0267 0.3235 0.6193
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0188 0.0114
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0188 0.0859
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0124 0.1396 1
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0175 0.0101
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0103 0.0055
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0389 0.0834
Plasmodium vivax SET domain protein, putative 0.0031 0.0188 0.0859
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0355 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0355 0.2123
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0112 0.0288
Entamoeba histolytica hypothetical protein 0.0038 0.0283 0.0405
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0355 0.0283
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0355 0.0545
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0389 0.0317
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0124 0.1396 1
Echinococcus multilocularis geminin 0.017 0.1987 0.1927
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0422 0.5224 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0112 0.0288
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0283 0.0553
Schistosoma mansoni hypothetical protein 0.0038 0.0283 0.0553
Brugia malayi Pre-SET motif family protein 0.0213 0.2533 0.4848
Brugia malayi beta-lactamase 0.0043 0.0355 0.0679
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0283 0.0553
Schistosoma mansoni hypothetical protein 0.017 0.1987 0.5073
Brugia malayi Importin beta-1 subunit 0.0029 0.0175 0.0334
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0355 0.0545
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0422 0.5224 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0355 0.0545
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0124 0.1396 0.2672
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0124 0.1396 0.2566
Echinococcus granulosus geminin 0.017 0.1987 0.5073
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0422 0.5224 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0422 0.5224 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0389 0.0834
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0074 0.0142
Brugia malayi Pre-SET motif family protein 0.0031 0.0188 0.036
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0315 0.3844 0.732
Plasmodium vivax importin-beta 2, putative 0.0029 0.0175 0.0758
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0389 0.061
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0389 0.0834
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0103 0.0055
Echinococcus multilocularis snurportin 1 0.0315 0.3844 0.3798
Entamoeba histolytica hypothetical protein 0.0038 0.0283 0.0405
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0124 0.1396 1
Schistosoma mansoni importin beta-1 0.0029 0.0175 0.0266
Loa Loa (eye worm) hypothetical protein 0.0025 0.0112 0.0074
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0112 0.0288
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0188 0.0114
Plasmodium falciparum importin beta, putative 0.0029 0.0175 0.0758
Loa Loa (eye worm) hypothetical protein 0.0043 0.0355 0.0545
Brugia malayi beta-lactamase family protein 0.0043 0.0355 0.0679
Loa Loa (eye worm) hypothetical protein 0.0031 0.0188 0.022
Onchocerca volvulus 0.0422 0.5224 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0389 0.0834
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0124 0.1396 0.3505
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0173 0.0263
Onchocerca volvulus 0.0043 0.0355 0.0332
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0355 0.2123
Loa Loa (eye worm) hypothetical protein 0.0043 0.0355 0.0545
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0175 0.0758
Onchocerca volvulus 0.0043 0.0355 0.0332
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0124 0.1396 1
Brugia malayi hypothetical protein 0.0038 0.0283 0.0542
Leishmania major hypothetical protein, conserved 0.0043 0.0355 0.2123
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0422 0.5224 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0355 0.0545
Leishmania major hypothetical protein, conserved 0.0025 0.0112 0.0288
Trichomonas vaginalis glutaminase, putative 0.0267 0.3235 0.6138
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0124 0.1396 0.2566
Brugia malayi beta-lactamase family protein 0.0043 0.0355 0.0679
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0422 0.5224 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0124 0.1396 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0355 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0175 0.0758
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0355 0.0744
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0389 0.0317
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0175 0.0758
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0422 0.5224 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0355 0.0679

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 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) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 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
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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