Detailed information for compound 441554

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.256 | Formula: C16H12N2Na2O5
  • H donors: 1 H acceptors: 5 LogP: 4.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-]C(=O)C(Cc1ccccc1)/N=N/c1ccc(c(c1)C(=O)[O-])O.[Na+].[Na+]
  • InChi: 1S/C16H14N2O5.2Na/c19-14-7-6-11(9-12(14)15(20)21)17-18-13(16(22)23)8-10-4-2-1-3-5-10;;/h1-7,9,13,19H,8H2,(H,20,21)(H,22,23);;/q;2*+1/p-2/b18-17+;;
  • InChiKey: WZPXGSQEMAHQMG-QIKYXUGXSA-L  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0115 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0389 0.0516
Brugia malayi beta-lactamase 0.0036 0.0648 0.086
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1145 0.152
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0405 0.0538
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.4782 0.6291
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0648 0.0814
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0115 0.0073
Toxoplasma gondii ABC1 family protein 0.0036 0.0648 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0635 0.0843
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0115 0.0153
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0648 0.0608
Onchocerca volvulus 0.0036 0.0648 0.0555
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0043 0.0057
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0648 0.086
Loa Loa (eye worm) hypothetical protein 0.0028 0.0405 0.0538
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.1065 0.2156
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0115 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0043 0.0057
Echinococcus multilocularis tumor protein p63 0.0334 1 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0405 0.0538
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0648 0.0718
Echinococcus granulosus geminin 0.0168 0.4782 0.4759
Loa Loa (eye worm) hypothetical protein 0.0036 0.0648 0.086
Loa Loa (eye worm) hypothetical protein 0.0049 0.1065 0.1414
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0648 0.086
Trichomonas vaginalis esterase, putative 0.0036 0.0648 0.0718
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0648 0.0814
Schistosoma mansoni lamin 0.0028 0.0405 0.0764
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0635 0.0843
Brugia malayi beta-lactamase family protein 0.0036 0.0648 0.086
Leishmania major hypothetical protein, conserved 0.0036 0.0648 1
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0648 0.0814
Echinococcus granulosus intermediate filament protein 0.0028 0.0405 0.0364
Schistosoma mansoni intermediate filament proteins 0.0028 0.0405 0.0764
Schistosoma mansoni thyroid hormone receptor 0.0135 0.3746 0.7813
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0648 0.5
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0648 0.0814
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0115 0.0073
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0256 0.7533 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0648 0.0814
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0228 0.6658 1
Brugia malayi intermediate filament protein 0.0028 0.0405 0.0538
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1145 0.152
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0115 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.7533 1
Echinococcus granulosus lamin dm0 0.0028 0.0405 0.0364
Schistosoma mansoni hypothetical protein 0.0125 0.3433 0.7153
Mycobacterium ulcerans hypothetical protein 0.0036 0.0648 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0043 0.0057
Mycobacterium leprae Probable lipase LipE 0.0036 0.0648 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0648 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0648 0.0718
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1145 0.152
Loa Loa (eye worm) hypothetical protein 0.0036 0.0648 0.086
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.5065 0.6672
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0256 0.7533 1
Onchocerca volvulus 0.0049 0.1065 0.1508
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.4782 0.6291
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0115 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0648 0.1277
Schistosoma mansoni thyroid hormone receptor 0.0135 0.3746 0.7813
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.4782 0.6291
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0648 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0648 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0648 0.1277
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0648 0.0718
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0648 1
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0648 0.0814
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0125 0.3433 0.3404
Loa Loa (eye worm) hypothetical protein 0.0016 0.0043 0.0057
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0648 0.0718
Echinococcus multilocularis geminin 0.0168 0.4782 0.4759
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0115 0.0153
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0648 0.0718
Schistosoma mansoni hypothetical protein 0.0168 0.4782 1
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.4782 0.6291
Mycobacterium ulcerans beta-lactamase 0.0036 0.0648 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0648 0.086
Loa Loa (eye worm) hypothetical protein 0.0036 0.0648 0.086
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0648 1
Echinococcus granulosus lamin 0.0028 0.0405 0.0364
Schistosoma mansoni ap endonuclease 0.0019 0.0115 0.0153
Mycobacterium tuberculosis Conserved protein 0.0036 0.0648 0.0814
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.7533 1
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.7533 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0648 0.0814
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0648 1
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.4782 0.6291
Loa Loa (eye worm) hypothetical protein 0.0036 0.0648 0.086
Echinococcus multilocularis thyroid hormone receptor alpha 0.0135 0.3746 0.3719
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.7533 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0648 0.0814
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.4782 0.6291
Schistosoma mansoni ap endonuclease 0.0019 0.0115 0.0153
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.5065 0.6672
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0125 0.3433 0.3404
Mycobacterium ulcerans lipase LipD 0.0036 0.0648 1
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.7533 1
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.4782 0.6291
Onchocerca volvulus 0.0036 0.0648 0.0555
Schistosoma mansoni lamin 0.0028 0.0405 0.0764
Schistosoma mansoni hypothetical protein 0.0035 0.0635 0.1249
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.7533 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0648 0.0814
Loa Loa (eye worm) hypothetical protein 0.0036 0.0648 0.086
Loa Loa (eye worm) hypothetical protein 0.0036 0.0648 0.086
Brugia malayi beta-lactamase family protein 0.0036 0.0648 0.086
Echinococcus multilocularis lamin 0.0028 0.0405 0.0364
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0115 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0405 0.0538
Onchocerca volvulus 0.0036 0.0648 0.0555
Onchocerca volvulus Glucosylceramidase homolog 0.0168 0.4782 1
Echinococcus multilocularis musashi 0.0028 0.0405 0.0364
Schistosoma mansoni hypothetical protein 0.0168 0.4782 1
Echinococcus multilocularis lamin dm0 0.0028 0.0405 0.0364
Loa Loa (eye worm) hypothetical protein 0.0051 0.1145 0.152
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0648 0.0608

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Ulcerogenic activity in Wistar rat assessed as ulcer index at 2290 mg/kg, po ChEMBL. 17280832
Activity (functional) 0 Decrease in inflammation in TNBS-induced Wistar rat colitis model after 24 to 48 hrs ChEMBL. 17280832
Activity (functional) 0 Decrease in colonic damage in TNBS-induced rat colitis model ChEMBL. 17280832
LogP = 0.3 Partition coefficient, log P of the compound at pH 7.4 ChEMBL. 17280832
Solubility = 0.25 g/ml Aqueous solubility of the compound ChEMBL. 17280832
UI (ADMET) = 1.33 Ulcerogenic activity in Wistar rat assessed as ulcer index at 3050 mg/kg, po ChEMBL. 17280832

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

1 literature reference was collected for this gene.

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