Detailed information for compound 1977119

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.927 | Formula: C20H24ClNO3S
  • H donors: 1 H acceptors: 2 LogP: 7.11 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N=C(S/C/1=C/c1cccc(c1Cl)OCCCCC1CCCCC1)O
  • InChi: 1S/C20H24ClNO3S/c21-18-15(13-17-19(23)22-20(24)26-17)10-6-11-16(18)25-12-5-4-9-14-7-2-1-3-8-14/h6,10-11,13-14H,1-5,7-9,12H2,(H,22,23,24)/b17-13+
  • InChiKey: NLKDKIPMGJWXBJ-GHRIWEEISA-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
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0086 1 0.5
Onchocerca volvulus 0.0008 0 0.5
Plasmodium vivax proteasome subunit beta type-5, putative 0.0086 1 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Plasmodium falciparum proteasome subunit beta type-5 0.0086 1 0.5
Onchocerca volvulus 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Echinococcus granulosus proteasome prosome macropain 0.0086 1 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 1 0.5
Onchocerca volvulus 0.0008 0 0.5
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0086 1 1
Onchocerca volvulus 0.0008 0 0.5
Mycobacterium ulcerans proteasome PrcB 0.0086 1 0.5
Toxoplasma gondii proteasome subunit beta type, putative 0.0086 1 0.5
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0086 1 1
Onchocerca volvulus 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0086 1 0.5
Leishmania major proteasome beta 5 subunit, putative 0.0086 1 0.5
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0086 1 0.5
Onchocerca volvulus 0.0008 0 0.5
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0086 1 0.5
Onchocerca volvulus 0.0008 0 0.5
Echinococcus multilocularis proteasome (prosome, macropain) 0.0086 1 1
Onchocerca volvulus 0.0008 0 0.5
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0086 1 0.5
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 1 0.5
Onchocerca volvulus 0.0008 0 0.5
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0086 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 94.5 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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