Detailed information for compound 115515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.495 | Formula: C20H25N3O4S
  • H donors: 0 H acceptors: 5 LogP: 3.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)CC/C=C/c1nn(c(c1)c1ccc(cc1)S(=O)(=O)C)C1CCCCC1
  • InChi: 1S/C20H25N3O4S/c1-28(26,27)19-12-10-16(11-13-19)20-15-17(7-5-6-14-22(24)25)21-23(20)18-8-3-2-4-9-18/h5,7,10-13,15,18H,2-4,6,8-9,14H2,1H3/b7-5+
  • InChiKey: XTCJVCGAYYRVBO-FNORWQNLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0464 0.0489
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.06 0.0632
Trichomonas vaginalis ap endonuclease, putative 0.0035 0.0114 0.5
Leishmania major quinonoid dihydropteridine reductase 0.0336 1 1
Trypanosoma cruzi quinonoid dihydropteridine reductase, putative 0.0336 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0035 0.0114 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.008 0.0084
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0035 0.0114 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.008 0.0084
Brugia malayi exodeoxyribonuclease III family protein 0.0035 0.0114 0.012
Onchocerca volvulus 0.0032 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0035 0.0114 0.5
Echinococcus granulosus NADP binding domain 0.0321 0.9489 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0464 0.0489
Trichomonas vaginalis ap endonuclease, putative 0.0035 0.0114 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0464 0.0489
Schistosoma mansoni ap endonuclease 0.0035 0.0114 0.012
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0464 0.0489
Onchocerca volvulus Peroxidasin homolog 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Leishmania major quinonoid dihydropteridine reductase 0.0336 1 1
Leishmania major quinonoid dihydropteridine reductase 0.0336 1 1
Toxoplasma gondii 6,7-dihydropteridine reductase 0.0321 0.9489 1
Onchocerca volvulus Dual oxidase homolog 0.0032 0 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0035 0.0114 0.012
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0035 0.0114 0.5
Schistosoma mansoni dihydropteridine reductase 0.0321 0.9489 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0035 0.0114 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0035 0.0114 0.5
Onchocerca volvulus 0.0032 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0464 0.0489
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0035 0.0114 0.012
Onchocerca volvulus Peroxidase homolog 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.06 0.0632
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.06 0.0632
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0035 0.0114 0.012
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.06 0.0632
Leishmania major quinonoid dihydropteridine reductase 0.0336 1 1
Leishmania major quinonoid dihydropteridine reductase 0.0336 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0464 0.0489
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0464 0.0489
Echinococcus multilocularis NAD(P) binding domain 0.0321 0.9489 1
Brugia malayi dihydropteridine reductase-like 0.0321 0.9489 1
Leishmania major quinonoid dihydropteridine reductase 0.0336 1 1
Onchocerca volvulus Peroxidasin homolog 0.0032 0 0.5
Loa Loa (eye worm) dihydropteridine reductase-PC 0.0321 0.9489 1
Onchocerca volvulus Peroxidase homolog 0.0032 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0035 0.0114 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.008 0.0084
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0464 0.0489
Schistosoma mansoni ap endonuclease 0.0035 0.0114 0.012
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0464 0.0489
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0035 0.0114 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0032 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0035 0.0114 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 uM Compound was evaluated for inhibition concentration of prostaglandin G/H synthase 2 ChEMBL. 15084117
IC50 (binding) = 1000 uM Compound was evaluated for inhibition concentration of prostaglandin G/H synthase 1 in human blood ChEMBL. 15084117
Inhibition (binding) = 20 % Percentage inhibition of prostaglandin G/H synthase 1 in human whole blood (HWB) at a concentration of 100 um ChEMBL. 15084117
Inhibition (binding) = 45 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 1 um ChEMBL. 15084117
Inhibition (binding) = 45 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 1 um ChEMBL. 15084117
Inhibition (functional) = 60 % Compound was evaluated for in vivo antiinflammatory activity with prostaglandin G/H synthase 2 ChEMBL. 15084117
Inhibition (binding) = 60 % Percentage inhibition of prostaglandin G/H synthase 1 in human whole blood (HWB) at a concentration of 100 um ChEMBL. 15084117
Inhibition (binding) = 60 % Percentage inhibition of prostaglandin G/H synthase 1 in human whole blood (HWB) at a concentration of 100 um ChEMBL. 15084117
Inhibition (binding) = 70 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 1 um ChEMBL. 15084117
Inhibition (binding) = 90 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 10 um ChEMBL. 15084117
Inhibition (binding) = 90 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 10 um ChEMBL. 15084117
Inhibition (binding) = 95 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 10 um ChEMBL. 15084117
Inhibition (functional) = 97 % Compound was evaluated for in vivo antiinflammatory activity with prostaglandin G/H synthase 2 ChEMBL. 15084117

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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