Detailed information for compound 1977103

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.427 | Formula: C18H20N2O5S
  • H donors: 1 H acceptors: 4 LogP: 5.42 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N=C(S/C/1=C/c1ccc(c(c1)OCCC1CCCCC1)[N+](=O)[O-])O
  • InChi: 1S/C18H20N2O5S/c21-17-16(26-18(22)19-17)11-13-6-7-14(20(23)24)15(10-13)25-9-8-12-4-2-1-3-5-12/h6-7,10-12H,1-5,8-9H2,(H,19,21,22)/b16-11+
  • InChiKey: RWQPIRXUHVNFIP-LFIBNONCSA-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 No 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) AStacin protease 0.0031 0.5537 0.5537
Loa Loa (eye worm) hypothetical protein 0.0014 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0016 0.1932 0.1932
Plasmodium falciparum cysteine repeat modular protein 1 0.0012 0.1043 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0012 0.1043 0.5
Echinococcus multilocularis laminin 0.0016 0.1932 0.0993
Loa Loa (eye worm) hypothetical protein 0.0012 0.1043 0.1043
Toxoplasma gondii calcium binding egf domain-containing protein 0.0016 0.1932 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0014 0.1545 0.7997
Brugia malayi Fibulin-1 precursor 0.0016 0.1932 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.005 1 1
Onchocerca volvulus 0.0012 0.1043 0.6749
Leishmania major hypothetical protein, conserved 0.0012 0.1043 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.1545 0.1545
Toxoplasma gondii kringle domain-containing protein 0.0012 0.1043 0.5397
Loa Loa (eye worm) TK/ROR protein kinase 0.0012 0.1043 0.1043
Onchocerca volvulus Arrow homolog 0.0014 0.1545 1
Echinococcus multilocularis Tolloid protein 1 0.005 1 1
Echinococcus granulosus laminin 0.0016 0.1932 0.0993
Loa Loa (eye worm) hypothetical protein 0.002 0.2942 0.2942
Loa Loa (eye worm) hypothetical protein 0.0048 0.9516 0.9516
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.1043 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0016 0.1932 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0016 0.1932 0.1932
Echinococcus multilocularis fibrillin 1 0.0016 0.1932 0.0993
Brugia malayi Calcium binding EGF domain containing protein 0.0016 0.1932 1
Brugia malayi Kringle domain containing protein 0.0012 0.1043 0.5397
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0014 0.1545 0.1545
Schistosoma mansoni egf-like domain protein 0.0014 0.1545 0.0561
Brugia malayi Protein kinase domain containing protein 0.0012 0.1043 0.5397

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2820 nM BindingDB_Patents: Inhibition Assay. Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 µg of purified 15-PGDH enzyme, 21 µM PGE2 and various concentrations (0.0001 µM to 64 µM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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