Detailed information for compound 1966122

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.356 | Formula: C16H13N3O6S
  • H donors: 2 H acceptors: 5 LogP: 2.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C(=C/c1ccc(s1)C(=O)Oc1ccc(cc1[N+](=O)[O-])C(=N)N)/C
  • InChi: 1S/C16H13N3O6S/c1-8(15(20)21)6-10-3-5-13(26-10)16(22)25-12-4-2-9(14(17)18)7-11(12)19(23)24/h2-7H,1H3,(H3,17,18)(H,20,21)/b8-6+
  • InChiKey: YIGYWYRLQOYYSK-SOFGYWHQSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL No references
Homo sapiens transmembrane protease, serine 15 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi aminopeptidase, putative 0.0582 0.9833 1
Brugia malayi Trypsin family protein 0.0116 0.1687 0.1715
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0582 0.9833 1
Brugia malayi TATA binding protein associated factor 0.0205 0.3237 0.3292
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0582 0.9833 1
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0396 0.0396
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0205 0.3237 0.3138
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0582 0.9833 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0205 0.3237 0.3292
Schistosoma mansoni pyruvate dehydrogenase 0.0087 0.1173 0.1173
Brugia malayi hypothetical protein 0.0582 0.9833 1
Brugia malayi kinase, mitochondrial precursor 0.0092 0.1262 0.1284
Onchocerca volvulus 0.0582 0.9833 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0582 0.9833 1
Toxoplasma gondii aminopeptidase n, putative 0.0205 0.3237 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0582 0.9833 1
Toxoplasma gondii aminopeptidase N protein 0.0205 0.3237 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0092 0.1262 0.1284
Toxoplasma gondii aminopeptidase N, putative 0.0205 0.3237 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0092 0.1262 0.1084
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0582 0.9833 1
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0205 0.3237 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0582 0.9833 1
Loa Loa (eye worm) hypothetical protein 0.0377 0.6257 0.6363
Trypanosoma brucei Aminopeptidase M1, putative 0.0582 0.9833 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0582 0.9833 1
Echinococcus granulosus aminopeptidase N 0.0582 0.9833 1
Loa Loa (eye worm) aminopeptidase N 0.0582 0.9833 1
Schistosoma mansoni hypothetical protein 0.0042 0.0396 0.0396
Loa Loa (eye worm) peptidase family M1 containing protein 0.0205 0.3237 0.3292
Brugia malayi hypothetical protein 0.0089 0.1212 0.1232
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0205 0.3237 0.3292
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0205 0.3237 0.3138
Loa Loa (eye worm) hypothetical protein 0.0089 0.1212 0.1232
Brugia malayi hypothetical protein 0.0205 0.3237 0.3292
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0205 0.3237 0.3292
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0205 0.3237 0.3292
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0396 0.0402
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0582 0.9833 1
Brugia malayi Peptidase family M1 containing protein 0.0582 0.9833 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0582 0.9833 0.9833
Brugia malayi hypothetical protein 0.0042 0.0396 0.0402
Brugia malayi sulfakinin receptor protein 0.0089 0.1212 0.1232
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0582 0.9833 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0205 0.3237 0.3138
Schistosoma mansoni aminopeptidase A (M01 family) 0.0205 0.3237 0.3237
Loa Loa (eye worm) hypothetical protein 0.0377 0.6257 0.6363
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0205 0.3237 0.3237
Leishmania major developmentally regulated phosphoprotein-like protein 0.0092 0.1262 0.1084
Trypanosoma cruzi Aminopeptidase M1, putative 0.0582 0.9833 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0037 0.0309 0.0295
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0582 0.9833 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0205 0.3237 0.3292
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0205 0.3237 0.3292
Schistosoma mansoni pyruvate dehydrogenase 0.0092 0.1262 0.1262
Onchocerca volvulus 0.0582 0.9833 1
Schistosoma mansoni pyruvate dehydrogenase 0.0087 0.1173 0.1173
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0582 0.9833 1
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0205 0.3237 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0092 0.1262 0.1284
Entamoeba histolytica aminopeptidase, putative 0.0582 0.9833 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0582 0.9833 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0205 0.3237 0.5
Loa Loa (eye worm) hypothetical protein 0.0092 0.1262 0.1284
Loa Loa (eye worm) hypothetical protein 0.0205 0.3237 0.3292
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0205 0.3237 0.5
Trypanosoma brucei aminopeptidase, putative 0.0205 0.3237 0.3138
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0377 0.6257 0.6279
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0396 0.0402
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0377 0.6257 0.6363
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0205 0.3237 0.3138
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0582 0.9833 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0205 0.3237 0.3138
Loa Loa (eye worm) hypothetical protein 0.0205 0.3237 0.3292
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0205 0.3237 0.3237
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0205 0.3237 0.3138
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0582 0.9833 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.3237 0.3292
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.1803 0.1803
Brugia malayi Peptidase family M1 containing protein 0.0205 0.3237 0.3292
Onchocerca volvulus 0.0205 0.3237 0.3292
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0582 0.9833 1
Onchocerca volvulus 0.0106 0.152 0.1546
Trypanosoma cruzi aminopeptidase, putative 0.0205 0.3237 0.3138
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0582 0.9833 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0582 0.9833 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0116 0.1687 0.1687
Onchocerca volvulus 0.0116 0.1687 0.1715
Brugia malayi Peptidase family M1 containing protein 0.0582 0.9833 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0092 0.1262 0.1284
Loa Loa (eye worm) hypothetical protein 0.0377 0.6257 0.6363
Loa Loa (eye worm) hypothetical protein 0.0116 0.1687 0.1715
Loa Loa (eye worm) hypothetical protein 0.0116 0.1687 0.1715
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0377 0.6257 0.6257
Echinococcus multilocularis aminopeptidase N 0.0582 0.9833 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0092 0.1262 0.1084

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.22 nM BindingDB_Patents: Inhibition Assay. Inhibition assay using human trysin. ChEMBL. No reference
Ki (binding) = 0.22 nM BindingDB_Patents: Inhibition Assay. Inhibition assay using human trysin. ChEMBL. No reference
Ki (binding) = 0.84 nM BindingDB_Patents: Inhibition Assay. Inhibition assay using human enteropeptidase. ChEMBL. No reference
Ki (binding) = 0.84 nM BindingDB_Patents: Inhibition Assay. Inhibition assay using human enteropeptidase. ChEMBL. No reference

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

No literature references available for this target.

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