Detailed information for compound 112728

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.792 | Formula: C18H11ClF2O4S
  • H donors: 0 H acceptors: 3 LogP: 3.67 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)c1c(occ(c1=O)Cl)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C18H11ClF2O4S/c1-26(23,24)12-5-2-10(3-6-12)18-16(17(22)14(19)9-25-18)13-7-4-11(20)8-15(13)21/h2-9H,1H3
  • InChiKey: DQUMVWMTXRUUDL-UHFFFAOYSA-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
Mus musculus prostaglandin-endoperoxide synthase 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0492 0.3293 0.3293
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0492 0.3293 1
Plasmodium falciparum glutathione reductase 0.0127 0.0611 0.1855
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0044 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1404 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.1404 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0127 0.0611 0.1855
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0372 0.2414 0.2414
Toxoplasma gondii Purine nucleoside phosphorylase 0.0492 0.3293 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0492 0.3293 0.3293
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.2414 0.2414
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.1404 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0044 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1404 1 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.1404 1 1
Loa Loa (eye worm) uridine phosphorylase 0.0372 0.2414 0.2711
Trypanosoma cruzi trypanothione reductase, putative 0.0127 0.0611 0.1243
Echinococcus granulosus purine nucleoside phosphorylase 0.1404 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0127 0.0611 0.0611
Brugia malayi MTAP 0.0712 0.4912 0.4912
Echinococcus granulosus purine nucleoside phosphorylase 0.1404 1 1
Echinococcus granulosus uridine phosphorylase 1 0.0372 0.2414 0.2414
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0372 0.2414 0.2414
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0712 0.4912 1
Plasmodium falciparum thioredoxin reductase 0.0127 0.0611 0.1855
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0127 0.0611 0.0611
Echinococcus granulosus purine nucleoside phosphorylase 0.1404 1 1
Treponema pallidum uridine phosphorylase (udp) 0.0492 0.3293 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1404 1 1
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0372 0.2414 0.2414
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.1404 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1032 0.7262 0.7262
Schistosoma mansoni uridine phosphorylase 0.0372 0.2414 0.2414
Echinococcus multilocularis uridine phosphorylase 1 0.0372 0.2414 0.2414
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.1404 1 0.5
Brugia malayi Thioredoxin reductase 0.0127 0.0611 0.0611
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0372 0.2414 0.2414
Toxoplasma gondii thioredoxin reductase 0.0127 0.0611 0.1855
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0492 0.3293 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.1404 1 1
Loa Loa (eye worm) hypothetical protein 0.1032 0.7262 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0712 0.4912 0.6467
Echinococcus granulosus methylthioadenosine phosphorylase 0.0712 0.4912 0.4912
Echinococcus multilocularis purine nucleoside phosphorylase 0.1404 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1404 1 1
Toxoplasma gondii phosphorylase family protein 0.0372 0.2414 0.7331
Schistosoma mansoni methylthioadenosine phosphorylase 0.0712 0.4912 0.4912
Leishmania major methylthioadenosine phosphorylase, putative 0.0712 0.4912 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0372 0.2414 0.2414
Schistosoma mansoni methylthioadenosine phosphorylase 0.0372 0.2414 0.2414
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0372 0.2414 0.2414
Schistosoma mansoni uridine phosphorylase 0.0372 0.2414 0.2414
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0372 0.2414 0.2414
Echinococcus granulosus purine nucleoside phosphorylase 0.1404 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1404 1 1
Plasmodium falciparum purine nucleoside phosphorylase 0.0492 0.3293 1
Toxoplasma gondii phosphorylase family protein 0.0372 0.2414 0.7331
Mycobacterium leprae probable uridine phosphorylase 0.0372 0.2414 0.2414
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0372 0.2414 0.2414
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0372 0.2414 0.2414
Mycobacterium ulcerans purine nucleoside phosphorylase 0.1404 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1404 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0372 0.2414 0.2414
Treponema pallidum pfs protein (pfs) 0.0372 0.2414 0.7331
Schistosoma mansoni purine nucleoside phosphorylase 0.1404 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0372 0.2414 0.4915
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0712 0.4912 0.4912
Leishmania major nucleoside phosphorylase-like protein 0.0372 0.2414 0.4915
Brugia malayi glutathione reductase 0.0127 0.0611 0.0611
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.1032 0.7262 0.7262
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0712 0.4912 1
Giardia lamblia UPL-1 0.0372 0.2414 0.2414
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0372 0.2414 0.2414
Mycobacterium tuberculosis Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase) 0.034 0.2174 0.2174
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0372 0.2414 0.4915
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0712 0.4912 0.4912
Echinococcus multilocularis purine nucleoside phosphorylase 0.1404 1 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0712 0.4912 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1404 1 1
Leishmania major trypanothione reductase 0.0127 0.0611 0.1243
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.2414 0.2414
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0492 0.3293 1
Brugia malayi uridine phosphorylase family protein 0.0372 0.2414 0.2414
Echinococcus granulosus thioredoxin glutathione reductase 0.0127 0.0611 0.0611
Schistosoma mansoni methylthioadenosine phosphorylase 0.0712 0.4912 0.4912
Trypanosoma brucei trypanothione reductase 0.0127 0.0611 0.1243
Chlamydia trachomatis AMP nucleosidase 0.0372 0.2414 1
Plasmodium vivax glutathione reductase, putative 0.0127 0.0611 0.1855
Echinococcus multilocularis purine nucleoside phosphorylase 0.1032 0.7262 0.7262
Echinococcus multilocularis purine nucleoside phosphorylase 0.1404 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0372 0.2414 0.4915
Trypanosoma brucei uridine phosphorylase 0.0372 0.2414 0.4915
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0492 0.3293 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.8582 Inhibitory concentration for Cyclooxygenase-2 (Prostaglandin G/H synthase 2) in human whole blood ChEMBL. 15603946
IC50 (binding) = 0.55 ug ml-1 Inhibitory activity against Prostaglandin G/H synthase 2 from freshly harvested mouse peritoneal macrophages ChEMBL. 15081007
IC50 (binding) = 0.55 ug ml-1 Inhibitory activity against Prostaglandin G/H synthase 2 from freshly harvested mouse peritoneal macrophages ChEMBL. 15081007
Inhibition (binding) = 6 % In vitro percentage inhibitory activity against prostaglandin G/H synthase 1 from freshly harvested mouse peritoneal macrophages at 10 ug/mL ChEMBL. 15081007
Inhibition (binding) = 6 % In vitro percentage inhibitory activity against prostaglandin G/H synthase 1 from freshly harvested mouse peritoneal macrophages at 10 ug/mL ChEMBL. 15081007
Inhibition (functional) = 20 % Inhibitory effect of compound on carrageenan-induced rat paw edema administered p.o. at 3 mg/kg ChEMBL. 15081007
Log IC50 (binding) = 2.8582 Inhibitory concentration for Cyclooxygenase-2 (Prostaglandin G/H synthase 2) in human whole blood ChEMBL. 15603946

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

2 literature references were collected for this gene.

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