Detailed information for compound 67418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.398 | Formula: C17H16N4O4S
  • H donors: 1 H acceptors: 5 LogP: 2.75 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(c1)c1ccc(cc1)NS(=O)(=O)C)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C17H16N4O4S/c1-12-11-17(13-3-5-14(6-4-13)19-26(2,24)25)20(18-12)15-7-9-16(10-8-15)21(22)23/h3-11,19H,1-2H3
  • InChiKey: MCVUDDYWIHLWSO-UHFFFAOYSA-N  


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
Plasmodium falciparum calcium-dependent protein kinase 5 0.0034 0.0445 0.0404
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0034 0.0444 0.1927
Leishmania major lysyl-tRNA synthetase, putative 0.0024 0.0243 0.395
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0024 0.0243 0.395
Brugia malayi Sugar transporter family protein 0.011 0.2128 0.2235
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0404 0.0387
Trichomonas vaginalis glucose transporter, putative 0.0034 0.0454 0.1973
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0034 0.0444 0.1927
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0024 0.0243 0.395
Loa Loa (eye worm) runx1 0.0055 0.0914 0.0976
Trichomonas vaginalis sugar transporter, putative 0.0034 0.0454 0.1973
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0033 0.0429 0.114
Toxoplasma gondii lysine-tRNA ligase 0.0024 0.0243 0.0308
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0024 0.0243 1
Plasmodium falciparum calcium-dependent protein kinase 2 0.0034 0.0445 0.0404
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0034 0.0445 0.0617
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.2128 1
Brugia malayi hypothetical protein 0.0436 0.9371 1
Trichomonas vaginalis glucose transporter, putative 0.0034 0.0454 0.1973
Trypanosoma brucei THT1 - hexose transporter, putative 0.0034 0.0454 0.8107
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0034 0.0444 0.0474
Onchocerca volvulus 0.0436 0.9371 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.1922 0.2015
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0034 0.0444 0.1927
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0038 0.055 1
Toxoplasma gondii cell-cycle-associated protein kinase MAPK, putative 0.0177 0.3622 0.5495
Loa Loa (eye worm) hypothetical protein 0.0436 0.9371 1
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0038 0.055 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.011 0.2128 1
Brugia malayi lysyl-tRNA synthetase 0.0024 0.0243 0.0215
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0015 0.0042 0.5
Schistosoma mansoni hypothetical protein 0.0068 0.1219 0.3469
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0034 0.0444 0.1927
Plasmodium vivax mitogen-activated protein kinase 2, putative 0.0177 0.3622 0.3595
Schistosoma mansoni lozenge 0.0055 0.0914 0.257
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.2128 1
Plasmodium falciparum mitogen-activated protein kinase 2 0.0177 0.3622 0.3595
Giardia lamblia Lysyl-tRNA synthetase 0.0024 0.0243 0.5182
Loa Loa (eye worm) hypothetical protein 0.0032 0.0404 0.0431
Schistosoma mansoni hypothetical protein 0.0032 0.0404 0.1065
Echinococcus granulosus calcium dependent protein kinase 0.0031 0.0398 0.1707
Echinococcus multilocularis General substrate transporter 0.0094 0.1787 0.8364
Schistosoma mansoni glucose transport protein 0.011 0.2128 0.6147
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0024 0.0243 1
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0034 0.0445 0.0404
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.2128 1
Trichomonas vaginalis sugar transporter, putative 0.0034 0.0454 0.1973
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Trichomonas vaginalis CAMK family protein kinase 0.0034 0.0444 0.1927
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.2128 1
Mycobacterium tuberculosis Lysyl-tRNA synthetase 2 LysX 0.0021 0.0161 1
Trypanosoma cruzi hexose transporter, putative 0.0034 0.0454 0.8107
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0034 0.0445 0.0617
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.1922 0.2051
Trypanosoma cruzi hexose transporter 0.0034 0.0454 0.8107
Loa Loa (eye worm) hypothetical protein 0.01 0.1922 0.2051
Schistosoma mansoni lysyl-tRNA synthetase 0.0024 0.0243 0.0591
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0454 0.1973
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0404 0.0431
Mycobacterium leprae Probable prolyl tRNA synthetase ProS 0.0033 0.0429 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.1922 0.2015
Brugia malayi Bifunctional aminoacyl-tRNA synthetase 0.0033 0.0429 0.0415
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0034 0.0444 0.1927
Plasmodium falciparum calcium-dependent protein kinase 1 0.0034 0.0445 0.0404
Plasmodium falciparum calcium-dependent protein kinase 4 0.0034 0.0445 0.0404
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0034 0.0445 0.0404
Loa Loa (eye worm) hypothetical protein 0.0068 0.1219 0.1301
Trypanosoma brucei glucose transporter, putative 0.0034 0.0454 0.8107
Schistosoma mansoni hypothetical protein 0.0032 0.0404 0.1065
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1219 0.1261
Schistosoma mansoni protein kinase 0.0034 0.0444 0.1184
Plasmodium falciparum calcium-dependent protein kinase 3 0.0034 0.0445 0.0404
Toxoplasma gondii protein kinase, putative 0.0309 0.6557 1
Plasmodium vivax proline--tRNA ligase, putative 0.0038 0.055 0.051
Toxoplasma gondii facilitative glucose transporter GT1 0.011 0.2128 0.3201
Echinococcus granulosus lysyl tRNA synthetase 0.0024 0.0243 0.0961
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0034 0.0444 0.1927
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0033 0.0429 0.0415
Trypanosoma brucei glucose transporter, putative 0.0034 0.0454 0.8107
Echinococcus multilocularis calcium dependent protein kinase 0.0031 0.0398 0.1707
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Entamoeba histolytica protein kinase, putative 0.0034 0.0444 1
Schistosoma mansoni glucose transport protein 0.011 0.2128 0.6147
Loa Loa (eye worm) hypothetical protein 0.0436 0.9371 1
Schistosoma mansoni glucose transport protein 0.011 0.2128 0.6147
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0038 0.055 1
Mycobacterium tuberculosis Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) 0.0021 0.0161 1
Giardia lamblia Prolyl-tRNA synthetase 0.0033 0.0429 1
Leishmania major glucose transporter/membrane transporter D2, putative 0.0034 0.0454 0.8107
Echinococcus multilocularis Protein lozenge 0.0055 0.0914 0.418
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0034 0.0444 0.1927
Trypanosoma brucei glucose transporter, putative 0.0034 0.0454 0.8107
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.2128 1
Leishmania major glucose transporter, lmgt2 0.0034 0.0454 0.8107
Plasmodium falciparum proline--tRNA ligase 0.0038 0.055 0.051
Schistosoma mansoni protein kinase 0.0034 0.0444 0.1184
Echinococcus multilocularis glutamyl tRNA synthetase cytoplasmic 0.0033 0.0429 0.1855
Trypanosoma brucei glucose transporter 1E 0.0034 0.0454 0.8107
Entamoeba histolytica protein kinase, putative 0.0034 0.0444 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0034 0.0444 0.1927
Chlamydia trachomatis lysine--tRNA ligase 0.0024 0.0243 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0404 0.1065
Schistosoma mansoni hypothetical protein 0.011 0.2128 0.6147
Plasmodium vivax calcium-dependent protein kinase, putative 0.0034 0.0445 0.0404
Loa Loa (eye worm) major facilitator superfamily transporter 0.0015 0.0042 0.0045
Loa Loa (eye worm) sugar transporter 0.0015 0.0042 0.0045
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0021 0.0176 0.0641
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0404 0.1733
Loa Loa (eye worm) hypothetical protein 0.0024 0.0243 0.0259
Trypanosoma brucei THT1 - hexose transporter, putative 0.0034 0.0454 0.8107
Plasmodium falciparum lysine--tRNA ligase 0.0024 0.0243 0.0201
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Trypanosoma brucei glucose transporter, putative 0.0034 0.0454 0.8107
Plasmodium falciparum protein kinase 7 0.0309 0.6557 0.6542
Schistosoma mansoni amine GPCR 0.0168 0.3435 1
Echinococcus granulosus General substrate transporter 0.0094 0.1787 0.8364
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0404 0.1733
Trypanosoma brucei glucose transporter, putative 0.0034 0.0454 0.8107
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0404 0.1733
Echinococcus granulosus GPCR family 2 0.0032 0.0404 0.1733
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Entamoeba histolytica prolyl-tRNA synthetase, putative 0.0033 0.0429 0.9253
Plasmodium vivax CDK-related protein kinase 6, putative 0.0465 1 1
Loa Loa (eye worm) sugar transporter 0.011 0.2128 0.2271
Trichomonas vaginalis conserved hypothetical protein 0.011 0.2128 1
Trichomonas vaginalis sugar transporter, putative 0.0034 0.0454 0.1973
Trypanosoma brucei glucose transporter, putative 0.0034 0.0454 0.8107
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0033 0.0429 0.114
Trypanosoma brucei bifunctional aminoacyl-tRNA synthetase, putative 0.0038 0.055 1
Plasmodium falciparum hexose transporter 0.011 0.2128 0.2094
Trypanosoma brucei glucose transporter 2A 0.0034 0.0454 0.8107
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0034 0.0445 0.0617
Plasmodium vivax hexose transporter 0.011 0.2128 0.2094
Loa Loa (eye worm) hypothetical protein 0.0033 0.0429 0.0458
Leishmania major glucose transporter, lmgt3 0.0034 0.0454 0.8107
Loa Loa (eye worm) hypothetical protein 0.0034 0.0444 0.0474
Trypanosoma cruzi hexose transporter, putative 0.0019 0.0113 0.1383
Loa Loa (eye worm) major facilitator superfamily transporter 0.0015 0.0042 0.0045
Trypanosoma brucei THT1 - hexose transporter, putative 0.0034 0.0454 0.8107
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0024 0.0243 0.3046
Echinococcus multilocularis lysyl tRNA synthetase 0.0024 0.0243 0.0961
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0034 0.0444 0.0474
Schistosoma mansoni hypothetical protein 0.0032 0.0404 0.1065
Trypanosoma brucei glucose transporter, putative 0.0034 0.0454 0.8107
Schistosoma mansoni lysyl-tRNA synthetase 0.0024 0.0243 0.0591
Trypanosoma brucei glucose transporter, putative 0.0034 0.0454 0.8107
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0038 0.055 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0034 0.0444 0.7919
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0024 0.0243 0.0961
Loa Loa (eye worm) hypothetical protein 0.0027 0.0293 0.0312
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0454 0.1973
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Loa Loa (eye worm) hypothetical protein 0.0033 0.0429 0.0458
Toxoplasma gondii prolyl-tRNA synthetase (ProRS) 0.0038 0.055 0.0779
Trypanosoma cruzi hexose transporter, putative 0.0034 0.0454 0.8107
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.2128 1
Echinococcus multilocularis GPCR, family 2 0.0032 0.0404 0.1733
Schistosoma mansoni protein kinase 0.0034 0.0444 0.1184
Leishmania major protein kinase, putative 0.0034 0.0444 0.7919
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0404 0.1733
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.2128 1
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0404 0.0387
Echinococcus granulosus glutamyl tRNA synthetase cytoplasmic 0.0033 0.0429 0.1855
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Brugia malayi Cam kinase protein 1 0.0034 0.0444 0.0431
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0034 0.0444 0.0431
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0034 0.0445 0.0404
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.0045
Trichomonas vaginalis prolyl-tRNA synthetase, putative 0.0033 0.0429 0.1855
Plasmodium vivax lysine--tRNA ligase, putative 0.0024 0.0243 0.0201
Trypanosoma cruzi hexose transporter, putative 0.0034 0.0454 0.8107
Leishmania major glucose transporter, lmgt1 0.0034 0.0454 0.8107
Schistosoma mansoni serine/threonine protein kinase 0.0034 0.0444 0.1184

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 (COX-2) at 10 uM expressed in sf-9 cells infected with baculovirus ChEMBL. 15026050
Inhibition (binding) = 0 % In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 (COX-2) at 10 uM expressed in sf-9 cells infected with baculovirus ChEMBL. 15026050
Inhibition (binding) = 40 % In vitro inhibitory activity against prostaglandin G/H synthase 1 (COX-1) from the microsomal fraction of ram seminal vesicles at 10 microM concentration ChEMBL. 15026050
Inhibition (binding) = 40 % In vitro inhibitory activity against prostaglandin G/H synthase 1 (COX-1) from the microsomal fraction of ram seminal vesicles at 10 microM concentration ChEMBL. 15026050

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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