Detailed information for compound 107452

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 622.624 | Formula: C25H26N4O11S2
  • H donors: 3 H acceptors: 8 LogP: 1.67 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1ccc2c(c1)OCO2)CNS(=O)(=O)Cc1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C25H26N4O11S2/c1-38-20-6-8-21(9-7-20)42(36,37)28(14-17-5-10-23-24(12-17)40-16-39-23)22(25(30)27-31)13-26-41(34,35)15-18-3-2-4-19(11-18)29(32)33/h2-12,22,26,31H,13-16H2,1H3,(H,27,30)/t22-/m1/s1
  • InChiKey: QBLWHVMKEVMUMG-JOCHJYFZSA-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
Schistosoma japonicum Tolloid-like protein 2 precursor, putative 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 japonicum IPR000859,CUB,domain-containing 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
Loa Loa (eye worm) bone morphogenetic protein 1b Get druggable targets OG5_130155 All targets in OG5_130155
Echinococcus granulosus Tolloid protein 1 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
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

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 aryl hydrocarbon receptor 0.0105 0.0471 0.2023
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0172 0.0848 0.0766
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0172 0.0848 1
Brugia malayi hypoxia-induced factor 1 0.0326 0.1727 0.9006
Brugia malayi hypothetical protein 0.0081 0.0333 0.0114
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0172 0.0848 1
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0172 0.0848 0.4503
Mycobacterium ulcerans putative regulatory protein 0.0078 0.0315 0.0228
Onchocerca volvulus 0.0081 0.0333 0.8316
Brugia malayi NADH dehydrogenase subunit 1 0.0081 0.0333 0.0114
Echinococcus granulosus single minded 2 0.0078 0.0315 0.1847
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0092 0.0395 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0175 0.0929
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0172 0.0848 0.5266
Brugia malayi NADH dehydrogenase subunit 1, identical 0.0081 0.0333 0.0114
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0172 0.0848 0.0766
Loa Loa (eye worm) AStacin protease 0.0035 0.0069 0.0367
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0172 0.0848 1
Onchocerca volvulus 0.0078 0.0315 0.783
Echinococcus multilocularis transfer RNA-Lys 0.0078 0.0315 0.3508
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0172 0.0848 0.34
Mycobacterium tuberculosis Possible formate hydrogenlyase HycD (FHL) 0.0081 0.0333 0.0246
Schistosoma mansoni hypothetical protein 0.0301 0.1586 1
Loa Loa (eye worm) hypothetical protein 0.0353 0.1883 1
Loa Loa (eye worm) NADH dehydrogenase subunit 1 0.0081 0.0333 0.1767
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.1778 1 1
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0172 0.0848 1
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H 0.0301 0.1586 1
Echinococcus multilocularis Tolloid protein 1 0.0056 0.0188 0.196
Brugia malayi PAS domain containing protein 0.0105 0.0471 0.0994
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0301 0.1586 0.1511
Schistosoma mansoni single-minded 0.0105 0.0471 0.2023
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0172 0.0848 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0056 0.0188 0.0997
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0172 0.0848 1
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0027 0.0027 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0301 0.1586 0.1511
Loa Loa (eye worm) hypoxia-induced factor 1 0.0326 0.1727 0.9172
Brugia malayi hypothetical protein 0.0353 0.1883 1
Echinococcus granulosus Tolloid protein 1 0.0056 0.0188 0.1032
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0027 0.0027 0.0142
Mycobacterium ulcerans formate hydrogenlyase HycD 0.0081 0.0333 0.0246
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0172 0.0848 1
Mycobacterium ulcerans proteasome PrcA 0.1778 1 1
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0172 0.0848 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0027 0.0142
Treponema pallidum nitrogen fixation protein (rnfC) 0.0038 0.0089 0.5
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0301 0.1586 1
Schistosoma mansoni NADH dehydrogenase subunit 1 0.0081 0.0333 0.1036
Onchocerca volvulus 0.0081 0.0333 0.8316
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0172 0.0848 0.4721

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 28 nM In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT-1080 cells using synthetic peptide as substrate ChEMBL. 12798313
Ki (binding) = 28 nM In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT-1080 cells using synthetic peptide as substrate ChEMBL. 12798313

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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