Detailed information for compound 280032

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 286.203 | Formula: C13H9F3O4
  • H donors: 0 H acceptors: 3 LogP: 2.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1c(=O)c(=O)c2c1cc(OCCCC(F)(F)F)cc2
  • InChi: 1S/C13H9F3O4/c14-13(15,16)4-1-5-20-7-2-3-8-9(6-7)11(18)12(19)10(8)17/h2-3,6H,1,4-5H2
  • InChiKey: SQGTVISHBDLHBU-UHFFFAOYSA-N  

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 monoamine oxidase B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi amine oxidase, flavin-containing family protein monoamine oxidase B 520 aa 462 aa 19.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0437 0.0855 0.5
Leishmania major folylpolyglutamate synthetase 0.0437 0.0855 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.3919 1 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.1635 0.4001 0.1218
Brugia malayi Protein kinase domain containing protein 0.0206 0.0246 0.2841
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.2378 0.5953 0.4076
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0437 0.0855 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.1635 0.4001 0.1218
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0437 0.0855 0.5
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0437 0.0855 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.3919 1 1
Brugia malayi FolC bifunctional protein 0.0437 0.0855 1
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0437 0.0855 0.5
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.3919 1 1
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0437 0.0855 0.5
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.1318 0.3169 0.2696
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0437 0.0855 0.5
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.1635 0.4001 0.1218
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0437 0.0855 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0743 0.1657 0.1143
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.1635 0.4001 0.1218
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.3544 0.9015 0.8558
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.3919 1 1
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.3544 0.9015 0.8947
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.3919 1 1
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.2378 0.5953 0.5673
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase 0.2663 0.67 0.517
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.2225 0.5551 0.5277
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1635 0.4001 0.3586
Mycobacterium ulcerans UDP-N-acetylmuramyl tripeptide synthase 0.0437 0.0855 0.0221
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0437 0.0855 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0437 0.0855 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1635 0.4001 0.3631
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.1318 0.3169 0.2531
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.3544 0.9015 0.8558
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.2225 0.5551 0.5136
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.1318 0.3169 0.2748
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0437 0.0855 0.5
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.2378 0.5953 0.4076
Loa Loa (eye worm) FolC protein 0.0437 0.0855 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0206 0.0246 0.2878
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1635 0.4001 0.3441
Schistosoma mansoni folylpolyglutamate synthase 0.0437 0.0855 1
Mycobacterium tuberculosis Possible ligase 0.0437 0.0855 0.029
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.2378 0.5953 0.4076
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0743 0.1657 0.0878
Trypanosoma cruzi folylpolyglutamate synthetase 0.0437 0.0855 0.5
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.1635 0.4001 0.3586

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 nM Inhibitory concentration against Monoamine oxidase B was measured ChEMBL. 12467619
IC50 (binding) = 9 nM Inhibitory concentration against Monoamine oxidase B was measured ChEMBL. 12467619

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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