Detailed information for compound 1771123

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.786 | Formula: C16H11ClN2O6S
  • H donors: 1 H acceptors: 4 LogP: 4.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)/C(=C/c2ccc(c(c2)Cl)OCCc2ccc(o2)[N+](=O)[O-])/S1
  • InChi: 1S/C16H11ClN2O6S/c17-11-7-9(8-13-15(20)18-16(21)26-13)1-3-12(11)24-6-5-10-2-4-14(25-10)19(22)23/h1-4,7-8H,5-6H2,(H,18,20,21)/b13-8-
  • InChiKey: YYPRSMPINYXMGS-JYRVWZFOSA-N  


Substructure search Similarity search

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 hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) Skb1 methyltransferase 0.0504 0.3246 0.3034
Onchocerca volvulus 0.0135 0.0304 1
Echinococcus multilocularis protein arginine N methyltransferase 5 0.0504 0.3246 0.3034
Onchocerca volvulus 0.0135 0.0304 1
Onchocerca volvulus 0.0135 0.0304 1
Toxoplasma gondii histone arginine methyltransferase PRMT5 0.0504 0.3246 0.5
Brugia malayi Skb1 methyltransferase family protein 0.0504 0.3246 1
Onchocerca volvulus Putative nachr subunit 0.0135 0.0304 1
Loa Loa (eye worm) hypothetical protein 0.1349 1 1
Echinococcus multilocularis serotonin receptor 0.1349 1 1
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.0323 0.1799 0.5
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.0323 0.1799 0.5
Entamoeba histolytica Skb1 methyltransferase, putative 0.0504 0.3246 0.5
Trypanosoma cruzi arginine N-methyltransferase, type II, putative 0.0323 0.1799 0.5
Plasmodium vivax protein arginine N-methyltransferase 5, putative 0.0504 0.3246 0.5
Echinococcus granulosus protein arginine N methyltransferase 5 0.0504 0.3246 0.3034
Schistosoma mansoni shk1 kinase-binding protein 0.0504 0.3246 0.3034
Onchocerca volvulus 0.0135 0.0304 1
Echinococcus multilocularis serotonin receptor 0.1349 1 1
Plasmodium falciparum protein arginine N-methyltransferase 5, putative 0.0504 0.3246 0.5
Onchocerca volvulus 0.0135 0.0304 1
Leishmania major arginine N-methyltransferase, type II, putative;with=GeneDB:Tb927.10.640 0.0323 0.1799 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.1349 1 1
Loa Loa (eye worm) hypothetical protein 0.1349 1 1
Trypanosoma brucei arginine N-methyltransferase, type II 0.0323 0.1799 0.5
Onchocerca volvulus 0.0135 0.0304 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.123 uM Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis ChEMBL. 23791868

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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