Detailed information for compound 106849

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.338 | Formula: C19H16F2N2O4
  • H donors: 1 H acceptors: 3 LogP: 2.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1c(O)c(C(=O)N(c1cccc(c1F)F)C)c(=O)n2C
  • InChi: 1S/C19H16F2N2O4/c1-22-11-7-5-9-13(27-3)14(11)17(24)15(18(22)25)19(26)23(2)12-8-4-6-10(20)16(12)21/h4-9,24H,1-3H3
  • InChiKey: FYBXZKVBULJSOC-UHFFFAOYSA-N  

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 NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0172 0.054 0.5
Schistosoma mansoni hypothetical protein 0.0302 0.1317 1
Brugia malayi PAS domain containing protein 0.0105 0.0144 0.0888
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0092 0.0065 1
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0172 0.054 0.054
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0302 0.1317 0.1317
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0172 0.054 0.5
Schistosoma mansoni single-minded 0.0105 0.0144 0.1096
Schistosoma mansoni aryl hydrocarbon receptor 0.0105 0.0144 0.1096
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0172 0.054 0.5
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0172 0.054 0.4104
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0172 0.054 0.5
Brugia malayi hypoxia-induced factor 1 0.0326 0.1463 0.8994
Brugia malayi hypothetical protein 0.0354 0.1626 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0326 0.1463 0.8994
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0302 0.1317 0.1317
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.1757 1 1
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0172 0.054 0.3323
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0172 0.054 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0172 0.054 0.054
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0172 0.054 0.5
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H 0.0302 0.1317 1
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0172 0.054 0.5
Loa Loa (eye worm) hypothetical protein 0.0354 0.1626 1
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0302 0.1317 1
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0172 0.054 0.3323
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0172 0.054 0.5
Mycobacterium ulcerans proteasome PrcA 0.1757 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) 0 % Inhibition of acute experimental autoimmune encephalomyelitis (aEAE) induced in SJL/N mice at a dose of 5 mg/kg/day, (po) was determined; Not determined ChEMBL. 15056005
Inhibition (functional) < 35 % Inhibition of acute experimental autoimmune encephalomyelitis (aEAE) induced in SJL/N mice at a dose of 0.2 mg/kg/day, (po) was determined; Inactive ChEMBL. 15056005
Inhibition (functional) < 35 % Inhibition of acute experimental autoimmune encephalomyelitis (aEAE) induced in SJL/N mice at a dose of 1 mg/kg/day, (po) was determined; Inactive ChEMBL. 15056005
Inhibition (functional) < 35 % Inhibition of acute experimental autoimmune encephalomyelitis (aEAE) induced in SJL/N mice at a dose of 0.2 mg/kg/day, (po) was determined; Inactive ChEMBL. 15056005
Inhibition (functional) < 35 % Inhibition of acute experimental autoimmune encephalomyelitis (aEAE) induced in SJL/N mice at a dose of 1 mg/kg/day, (po) was determined; Inactive ChEMBL. 15056005

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

1 literature reference was collected for this gene.

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