Detailed information for compound 81344

Basic information

Technical information
  • TDR Targets ID: 81344
  • Name: 6-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoro-10, 10-dioxothioxanthen-9-one
  • MW: 330.334 | Formula: C16H11FN2O3S
  • H donors: 1 H acceptors: 3 LogP: 1.29 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)C(=O)c1c(S2(=O)=O)cc(cc1)C1=NCCN1
  • InChi: 1S/C16H11FN2O3S/c17-10-2-4-13-12(8-10)15(20)11-3-1-9(16-18-5-6-19-16)7-14(11)23(13,21)22/h1-4,7-8H,5-6H2,(H,18,19)
  • InChiKey: CHGMUIFYIZMKSP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoro-10,10-dioxo-thioxanthen-9-one
  • 6-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoro-10,10-dioxo-9-thioxanthenone
  • 2-fluoro-6-(2-imidazolin-2-yl)-10,10-diketo-thioxanthen-9-one
  • 6-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoro-10,10-diketo-thioxanthen-9-one

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 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
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 524 aa 22.9 %
Dictyostelium discoideum hypothetical protein Monoamine oxidase A   526 aa 518 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 1 0.5
Brugia malayi hypothetical protein 0.0168 0 0.5
Trypanosoma brucei thymidine kinase 0.0275 0.5613 0.5
Leishmania major thymidine kinase, putative 0.0275 0.5613 0.5
Entamoeba histolytica thymidine kinase, putative 0.0275 0.5613 0.5
Schistosoma mansoni hypothetical protein 0.0188 0.1069 0.5
Echinococcus multilocularis geminin 0.0188 0.1069 0.5
Loa Loa (eye worm) hypothetical protein 0.0168 0 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0333 0.8675 0.5
Schistosoma mansoni hypothetical protein 0.0188 0.1069 0.5
Trichomonas vaginalis thymidine kinase, putative 0.0275 0.5613 0.5
Trichomonas vaginalis thymidine kinase, putative 0.0275 0.5613 0.5
Trypanosoma cruzi thymidine kinase, putative 0.0275 0.5613 0.5
Echinococcus granulosus geminin 0.0188 0.1069 0.5
Trichomonas vaginalis thymidine kinase, putative 0.0275 0.5613 0.5
Onchocerca volvulus 0.0168 0 0.5
Giardia lamblia Thymidine kinase 0.0275 0.5613 0.5
Trypanosoma cruzi thymidine kinase, putative 0.0275 0.5613 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 uM Inhibitory concentration against rat brain mitochondrial monoamine oxidase A ChEMBL. 8627609
IC50 (binding) = 0.2 uM Inhibitory concentration against rat brain mitochondrial monoamine oxidase A ChEMBL. 8627609
Inhibition (binding) = 12 % Inhibitory activity against rat brain mitochondrial Monoamine oxidase B at 1 uM ChEMBL. 8627609
Inhibition (binding) = 12 % Inhibitory activity against rat brain mitochondrial Monoamine oxidase B at 1 uM ChEMBL. 8627609
Reversible (binding) = 62 % Inhibition of the enzyme Monoamine oxidase A which was not completely reverserved after 24 hr of dialysis ChEMBL. 8627609
Reversible (binding) = 62 % Inhibition of the enzyme Monoamine oxidase A which was not completely reverserved after 24 hr of dialysis ChEMBL. 8627609

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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