Detailed information for compound 106392

Basic information

Technical information
  • TDR Targets ID: 106392
  • Name: N-(9,10,10-trioxo-6-propylthioxanthen-3-yl)ac etamide
  • MW: 343.397 | Formula: C18H17NO4S
  • H donors: 1 H acceptors: 4 LogP: 2.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1ccc2c(c1)S(=O)(=O)c1c(C2=O)ccc(c1)NC(=O)C
  • InChi: 1S/C18H17NO4S/c1-3-4-12-5-7-14-16(9-12)24(22,23)17-10-13(19-11(2)20)6-8-15(17)18(14)21/h5-10H,3-4H2,1-2H3,(H,19,20)
  • InChiKey: ZVKJCGNVWKXVSH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-(9,10,10-trioxo-6-propyl-thioxanthen-3-yl)acetamide
  • N-(9,10,10-trioxo-6-propyl-3-thioxanthenyl)acetamide
  • N-(9,10,10-trioxo-6-propyl-thioxanthen-3-yl)ethanamide
  • N-(9,10,10-triketo-6-propyl-thioxanthen-3-yl)acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Monoamine oxidase A 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 A   526 aa 464 aa 21.6 %
Dictyostelium discoideum amine oxidase Monoamine oxidase A   526 aa 491 aa 31.0 %
Dictyostelium discoideum hypothetical protein Monoamine oxidase A   526 aa 518 aa 22.4 %
Dictyostelium discoideum hypothetical protein Monoamine oxidase A   526 aa 524 aa 22.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0634 1 1
Echinococcus granulosus hexokinase 0.0634 1 0.5
Loa Loa (eye worm) hexokinase 0.0634 1 1
Plasmodium vivax hexokinase, putative 0.0634 1 0.5
Treponema pallidum hexokinase (hxk) 0.0634 1 0.5
Trypanosoma brucei hexokinase 0.0634 1 0.5
Echinococcus multilocularis hexokinase 0.0634 1 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 0.084 0.5
Loa Loa (eye worm) hexokinase type II 0.0634 1 1
Plasmodium falciparum hexokinase 0.0634 1 0.5
Trypanosoma cruzi hexokinase, putative 0.0634 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0432 0.3296 0.1468
Toxoplasma gondii hexokinase 0.0634 1 0.5
Echinococcus multilocularis hexokinase type 2 0.0634 1 0.5
Echinococcus granulosus hexokinase 0.0634 1 0.5
Trypanosoma brucei hexokinase, putative 0.0634 1 0.5
Leishmania major hexokinase, putative 0.0634 1 0.5
Trypanosoma brucei hexokinase 0.0634 1 0.5
Schistosoma mansoni hexokinase 0.0634 1 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0333 0 0.5
Trypanosoma cruzi hexokinase, putative 0.0634 1 0.5
Echinococcus multilocularis hexokinase 0.0634 1 0.5
Echinococcus granulosus hexokinase 0.0634 1 0.5
Entamoeba histolytica hexokinase 2 0.0634 1 0.5
Onchocerca volvulus 0.0634 1 1
Echinococcus multilocularis hexokinase 0.0634 1 0.5
Leishmania major hexokinase, putative 0.0634 1 0.5
Echinococcus granulosus hexokinase type 2 0.0634 1 0.5
Brugia malayi Hexokinase family protein 0.0634 1 1
Entamoeba histolytica hexokinase 1 0.0634 1 0.5
Onchocerca volvulus 0.0634 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 0.084 0.5
Loa Loa (eye worm) hexokinase 0.0634 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.02 uM Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]-5-HT ChEMBL. 8027990
IC50 (binding) = 0.02 uM Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]-5-HT ChEMBL. 8027990
Inhibition (binding) = -7 % Inhibitory activity against monoamine oxidase B (MAO B) from rat brain using a radiometric procedure with [14C]-phenylethylamine at 10 uM ChEMBL. 8027990
Inhibition (binding) = -7 % Inhibitory activity against monoamine oxidase B (MAO B) from rat brain using a radiometric procedure with [14C]-phenylethylamine at 10 uM ChEMBL. 8027990

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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