Detailed information for compound 1977087

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.408 | Formula: C19H17NO3S
  • H donors: 1 H acceptors: 2 LogP: 4.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N=C(S/C/1=C\c1ccc(cc1)OCCCc1ccccc1)O
  • InChi: 1S/C19H17NO3S/c21-18-17(24-19(22)20-18)13-15-8-10-16(11-9-15)23-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12H2,(H,20,21,22)/b17-13-
  • InChiKey: XKQMSWUFWMPQFF-LGMDPLHJSA-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) hypothetical protein 0.0171 1 1
Trypanosoma brucei calpain-like protein, putative 0.0023 0.0488 0.1655
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.0488 0.1768
Trypanosoma brucei calpain-like protein, putative 0.0023 0.0488 0.1655
Plasmodium vivax calpain, putative 0.0023 0.0488 0.1768
Trypanosoma brucei calpain-like protein, putative 0.0023 0.0488 0.1655
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0488 0.1655
Schistosoma mansoni calpain C (C02 family) 0.0023 0.0488 0.1553
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0058 0.2759 0.878
Loa Loa (eye worm) hypothetical protein 0.0045 0.1914 0.1914
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0064 0.3142 1
Echinococcus multilocularis calpain 0.0023 0.0488 0.1553
Leishmania major kinesin, putative 0.0016 0.0037 0.0135
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.0488 0.1768
Schistosoma mansoni calpain-7 (C02 family) 0.0023 0.0488 0.1553
Echinococcus granulosus proteasome prosome macropain 0.0058 0.2759 0.878
Loa Loa (eye worm) calpain family protein 1 0.0045 0.1914 0.1914
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0058 0.2759 0.5
Echinococcus multilocularis calpain 5 0.0023 0.0488 0.1553
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0058 0.2759 1
Leishmania major proteasome beta 5 subunit, putative 0.0058 0.2759 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0058 0.2759 0.2759
Brugia malayi calpain 7 0.0023 0.0488 0.0488
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0058 0.2759 0.5
Trypanosoma brucei calpain-like protein, putative 0.0023 0.0488 0.1655
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0062 0.2962 0.9427
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0023 0.0488 0.1768
Brugia malayi calpain family protein 1 0.0062 0.2962 0.2962
Echinococcus multilocularis proteasome (prosome, macropain) 0.0058 0.2759 0.878
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0058 0.2759 1
Brugia malayi calpain family protein 1 0.0062 0.2962 0.2962
Echinococcus multilocularis calpain 7 (C02 family) 0.0023 0.0488 0.1553
Echinococcus multilocularis calpain family protein 1, d 0.0045 0.1914 0.6092
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0058 0.2759 1
Echinococcus granulosus calpain A 0.0023 0.0488 0.1553
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0058 0.2759 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.0488 0.1768
Trypanosoma cruzi kinesin, putative 0.0016 0.0037 0.0135
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0488 0.1768
Echinococcus granulosus calpain 0.0023 0.0488 0.1553
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0488 0.1768
Onchocerca volvulus 0.0038 0.1463 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0488 0.1768
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0064 0.3142 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.2512 0.2512
Toxoplasma gondii proteasome subunit beta type, putative 0.0058 0.2759 1
Echinococcus multilocularis calpain A 0.0064 0.3142 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0488 0.1768
Trypanosoma cruzi kinesin, putative 0.0016 0.0037 0.0135
Loa Loa (eye worm) hypothetical protein 0.0062 0.2962 0.2962
Loa Loa (eye worm) calpain 0.0023 0.0488 0.0488
Plasmodium falciparum proteasome subunit beta type-5 0.0058 0.2759 1
Loa Loa (eye worm) calpain family protein 1 0.0062 0.2962 0.2962
Brugia malayi calpain 5 0.0016 0.0037 0.0037
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0058 0.2759 0.5
Trypanosoma brucei antigen, putative 0.0023 0.0488 0.1655
Schistosoma mansoni Mername-AA248 (C02 family) 0.0023 0.0488 0.1553
Brugia malayi sulfakinin receptor protein 0.0171 1 1
Echinococcus granulosus calpain 5 0.0023 0.0488 0.1553
Loa Loa (eye worm) calpain 5 0.0016 0.0037 0.0037
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0488 0.1768
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0488 0.1768
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0488 0.1768
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.0488 0.1768
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.0488 0.1768
Mycobacterium ulcerans proteasome PrcB 0.0058 0.2759 0.5
Schistosoma mansoni calpain (C02 family) 0.0023 0.0488 0.1553
Brugia malayi Proteasome A-type and B-type family protein 0.0058 0.2759 0.2759
Loa Loa (eye worm) hypothetical protein 0.0038 0.1463 0.1463
Plasmodium vivax proteasome subunit beta type-5, putative 0.0058 0.2759 1
Echinococcus granulosus calpain 7 C02 family 0.0023 0.0488 0.1553
Echinococcus multilocularis hypothetical protein 0.0023 0.0488 0.1553
Schistosoma mansoni calpain-7 (C02 family) 0.0023 0.0488 0.1553
Echinococcus granulosus calpain A 0.0064 0.3142 1
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0064 0.3142 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0023 0.0488 0.1655
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0058 0.2759 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0064 0.3142 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 186 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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