Detailed information for compound 1847532

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.322 | Formula: C17H17F3N2O5
  • H donors: 2 H acceptors: 4 LogP: 1.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)n(c1=O)Cc1ccccc1)C(F)(F)F
  • InChi: 1S/C17H17F3N2O5/c18-17(19,20)11-8-21(14-6-12(24)13(9-23)27-14)16(26)22(15(11)25)7-10-4-2-1-3-5-10/h1-5,8,12-14,23-24H,6-7,9H2/t12-,13+,14+/m0/s1
  • InChiKey: PCYOJPBAISUWBY-BFHYXJOUSA-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
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0262 0.1206 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Echinococcus multilocularis uridine phosphorylase 1 0.186 1 1
Toxoplasma gondii phosphorylase family protein 0.0262 0.1206 1
Mycobacterium leprae probable uridine phosphorylase 0.186 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0074 0.0175 0.0072
Plasmodium falciparum purine nucleoside phosphorylase 0.0262 0.1206 1
Echinococcus granulosus lysine specific demethylase 5A 0.0074 0.0175 0.0072
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0262 0.1206 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0084 0.0227 0.1881
Echinococcus granulosus methylthioadenosine phosphorylase 0.0262 0.1206 0.1114
Echinococcus multilocularis purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0092 0.0273 0.0171
Echinococcus granulosus purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Echinococcus granulosus L aminoadipate semialdehyde 0.0088 0.0248 0.0146
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Brugia malayi Carboxylesterase family protein 0.0148 0.0582 0.0483
Schistosoma mansoni uridine phosphorylase 0.186 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0262 0.1206 1
Echinococcus granulosus carboxylesterase 5A 0.0148 0.0582 0.0483
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0092 0.0273 0.0171
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0262 0.1206 1
Trypanosoma brucei uridine phosphorylase 0.0262 0.1206 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0262 0.1206 0.1114
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Echinococcus multilocularis acetylcholinesterase 0.0148 0.0582 0.0483
Echinococcus granulosus uridine phosphorylase 1 0.186 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.1206 1
Entamoeba histolytica hypothetical protein 0.0262 0.1206 1
Echinococcus granulosus acetylcholinesterase 0.0148 0.0582 0.0483
Echinococcus multilocularis purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Echinococcus granulosus purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Onchocerca volvulus 0.0088 0.0248 0.1308
Echinococcus multilocularis acetylcholinesterase 0.0148 0.0582 0.0483
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0262 0.1206 1
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0262 0.1206 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0201 0.0874 0.0778
Mycobacterium tuberculosis Hypothetical protein 0.0262 0.1206 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0262 0.1206 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0201 0.0874 0.0778
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0092 0.0273 0.0171
Brugia malayi Carboxylesterase family protein 0.0148 0.0582 0.0483
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0262 0.1206 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Loa Loa (eye worm) jmjC domain-containing protein 0.0127 0.0464 0.0364
Loa Loa (eye worm) hypothetical protein 0.0105 0.0346 0.0244
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0262 0.1206 0.1114
Loa Loa (eye worm) acetylcholinesterase 1 0.0148 0.0582 0.0483
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0262 0.1206 0.5
Giardia lamblia UPL-1 0.0262 0.1206 1
Echinococcus granulosus geminin 0.0167 0.0685 0.0587
Loa Loa (eye worm) hypothetical protein 0.0088 0.0248 0.0146
Schistosoma mansoni jumonji/arid domain-containing protein 0.0074 0.0175 0.0072
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0262 0.1206 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0262 0.1206 0.1114
Echinococcus multilocularis jumonji domain containing protein 0.0086 0.0236 0.0134
Schistosoma mansoni hypothetical protein 0.0167 0.0685 0.0587
Schistosoma mansoni uridine phosphorylase 0.186 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0059 0.0092 0.0766
Echinococcus granulosus purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0262 0.1206 0.1114
Echinococcus granulosus purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Toxoplasma gondii phosphorylase family protein 0.0262 0.1206 1
Leishmania major methylthioadenosine phosphorylase, putative 0.0262 0.1206 0.5
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0262 0.1206 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0582 0.0483
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0084 0.0227 0.1881
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0262 0.1206 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Treponema pallidum uridine phosphorylase (udp) 0.0262 0.1206 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0088 0.0248 0.0146
Brugia malayi MTAP 0.0262 0.1206 0.1114
Loa Loa (eye worm) jmjC domain-containing protein 0.0074 0.0175 0.0072
Echinococcus granulosus purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0262 0.1206 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0059 0.0092 0.0766
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0088 0.0248 0.0146
Loa Loa (eye worm) uridine phosphorylase 0.186 1 1
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0262 0.1206 1
Schistosoma mansoni jumonji domain containing protein 0.016 0.0646 0.0548
Echinococcus multilocularis purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0262 0.1206 0.5
Brugia malayi jmjC domain containing protein 0.0201 0.0874 0.0778
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0262 0.1206 1
Treponema pallidum pfs protein (pfs) 0.0262 0.1206 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0088 0.0248 0.0146
Echinococcus multilocularis lysine specific demethylase 5A 0.0074 0.0175 0.0072
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.1206 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.008 0.0205 0.1702
Schistosoma mansoni hypothetical protein 0.0167 0.0685 0.0587
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0262 0.1206 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Echinococcus granulosus acetylcholinesterase 0.0148 0.0582 0.0483
Schistosoma mansoni methylthioadenosine phosphorylase 0.0262 0.1206 0.1114
Leishmania major nucleoside phosphorylase-like protein 0.0262 0.1206 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Schistosoma mansoni methylthioadenosine phosphorylase 0.0262 0.1206 0.1114
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0262 0.1206 1
Echinococcus granulosus jumonji domain containing protein 0.0086 0.0236 0.0134
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0059 0.0092 0.0766
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0148 0.0582 0.0483
Echinococcus granulosus purine nucleoside phosphorylase 0.0262 0.1206 0.1114
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0262 0.1206 1
Loa Loa (eye worm) carboxylesterase 0.0148 0.0582 0.0483
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0092 0.0273 0.0171
Echinococcus multilocularis geminin 0.0167 0.0685 0.0587
Loa Loa (eye worm) hypothetical protein 0.0148 0.0582 0.0483
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0262 0.1206 0.5
Brugia malayi jmjC domain containing protein 0.0074 0.0175 0.0072
Echinococcus multilocularis carboxylesterase 5A 0.0148 0.0582 0.0483
Chlamydia trachomatis AMP nucleosidase 0.0262 0.1206 0.5
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0262 0.1206 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 40 mg kg-1 day-1 Antitumor activity against transplanted tumor sarcoma 180 expressed as effective dose. ChEMBL. 2521251

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

No literature references available for this target.

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