Detailed information for compound 25540

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.426 | Formula: C18H20N2O7S
  • H donors: 1 H acceptors: 6 LogP: 2.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)O)C)Cc1cccc(c1[N+](=O)[O-])C
  • InChi: 1S/C18H20N2O7S/c1-12-5-4-6-14(17(12)20(23)24)11-19(13(2)18(21)22)28(25,26)16-9-7-15(27-3)8-10-16/h4-10,13H,11H2,1-3H3,(H,21,22)/t13-/m1/s1
  • InChiKey: VQOQTIBUYKRANO-CYBMUJFWSA-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 tolloid-like 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Tolloid protein 1 Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Bone morphogenetic protein 1 homolog precursor, putative Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Tolloid-like protein 2 precursor, putative Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum IPR000859,CUB,domain-containing Get druggable targets OG5_130155 All targets in OG5_130155
Echinococcus multilocularis Tolloid protein 1 Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum ko:K09608 tolloid-like protein 1, putative Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) AStacin protease Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Iroquois-class homeodomain protein IRX-1, putative Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) bone morphogenetic protein 1b Get druggable targets OG5_130155 All targets in OG5_130155

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 dipeptidyl-peptidase 9 (S09 family) 0.0242 0.0986 0.0986
Echinococcus multilocularis Tolloid protein 1 0.0056 0.0172 0.0164
Trypanosoma brucei oligopeptidase b 0.0919 0.3934 0.3271
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0242 0.0986 0.0979
Loa Loa (eye worm) AStacin protease 0.0035 0.0081 0.0081
Brugia malayi prolyl oligopeptidase family protein 0.0242 0.0986 0.0986
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0919 0.3934 0.3271
Brugia malayi prolyl oligopeptidase family protein 0.0242 0.0986 0.0986
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0242 0.0986 0.0986
Giardia lamblia Alanyl dipeptidyl peptidase 0.0242 0.0986 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0242 0.0986 0.0986
Echinococcus multilocularis prolyl endopeptidase 0.231 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0242 0.0986 0.0986
Entamoeba histolytica prolyl oligopeptidase family protein 0.0242 0.0986 0.5
Trypanosoma cruzi oligopeptidase b 0.0919 0.3934 0.3271
Loa Loa (eye worm) hypothetical protein 0.0242 0.0986 0.0986
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0056 0.0172 0.0172
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0919 0.3934 0.5
Trypanosoma cruzi prolyl endopeptidase 0.231 1 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0919 0.3934 0.3271
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.231 1 1
Echinococcus granulosus prolyl endopeptidase 0.231 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0242 0.0986 0.0979
Onchocerca volvulus Prolyl endopeptidase homolog 0.231 1 1
Toxoplasma gondii prolyl endopeptidase 0.231 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.231 1 1
Loa Loa (eye worm) hypothetical protein 0.231 1 1
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0919 0.3934 0.3271
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.231 1 1
Echinococcus granulosus acylamino acid releasing enzyme 0.0242 0.0986 0.0979
Giardia lamblia Alanyl dipeptidyl peptidase 0.0242 0.0986 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0242 0.0986 0.0979
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0242 0.0986 0.0986
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0242 0.0986 0.0986
Plasmodium falciparum peptidase, putative 0.0242 0.0986 0.5
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0919 0.3934 0.3271
Entamoeba histolytica prolyl oligopeptidase family protein 0.0242 0.0986 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0242 0.0986 0.5
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.2068 0.8944 1
Echinococcus granulosus Tolloid protein 1 0.0056 0.0172 0.0164
Leishmania major oligopeptidase b 0.0919 0.3934 0.3271
Trypanosoma brucei prolyl oligopeptidase, putative 0.0919 0.3934 0.3271
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0018 0.0008 0.0008
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0242 0.0986 0.0979
Brugia malayi Fibulin-1 precursor 0.0018 0.0008 0.0008
Trypanosoma brucei prolyl endopeptidase 0.231 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0242 0.0986 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0242 0.0986 0.0986
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0919 0.3934 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0242 0.0986 0.0979
Loa Loa (eye worm) hypothetical protein 0.0242 0.0986 0.0986
Loa Loa (eye worm) hypothetical protein 0.0023 0.0028 0.0028
Brugia malayi prolyl oligopeptidase family protein 0.0242 0.0986 0.0986
Toxoplasma gondii hypothetical protein 0.0242 0.0986 0.0979
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0056 0.0172 0.0172
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0242 0.0986 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0008 0.0008
Entamoeba histolytica prolyl oligopeptidase family protein 0.0242 0.0986 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0242 0.0986 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0242 0.0986 0.0986
Trypanosoma cruzi oligopeptidase b 0.0919 0.3934 0.3271
Echinococcus granulosus tm gpcr rhodopsin 0.1038 0.4454 0.4449
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0242 0.0986 0.5
Plasmodium vivax hypothetical protein, conserved 0.0242 0.0986 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0162 0.0162
Brugia malayi Calcium binding EGF domain containing protein 0.0018 0.0008 0.0008
Entamoeba histolytica hypothetical protein, conserved 0.0242 0.0986 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0242 0.0986 0.0979
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1038 0.4454 0.4449
Echinococcus multilocularis acylamino acid releasing enzyme 0.0242 0.0986 0.0979

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 380 nM Inhibitory activity against procollagen C-proteinase (PCP). ChEMBL. 11934595
IC50 (binding) = 380 nM Inhibitory activity against procollagen C-proteinase (PCP). ChEMBL. 11934595

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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