Detailed information for compound 315106

Basic information

Technical information
  • TDR Targets ID: 315106
  • Name: 5-(4-phenylbenzoyl)-3,4-dihydro-1H-thiopyrano [4,3-b]indole-8-sulfonic acid
  • MW: 449.542 | Formula: C24H19NO4S2
  • H donors: 1 H acceptors: 4 LogP: 4.43 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(n1c2ccc(cc2c2c1CCSC2)S(=O)(=O)O)c1ccc(cc1)c1ccccc1
  • InChi: 1S/C24H19NO4S2/c26-24(18-8-6-17(7-9-18)16-4-2-1-3-5-16)25-22-11-10-19(31(27,28)29)14-20(22)21-15-30-13-12-23(21)25/h1-11,14H,12-13,15H2,(H,27,28,29)
  • InChiKey: HRWLRVHKUIMVSF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[oxo-(4-phenylphenyl)methyl]-3,4-dihydro-1H-thiopyrano[4,3-b]indole-8-sulfonic acid
  • 5-(4-phenylphenyl)carbonyl-3,4-dihydro-1H-thiopyrano[4,3-b]indole-8-sulfonic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana hypothetical protein, unknown function Get druggable targets OG5_132308 All targets in OG5_132308
Candida albicans similar to S. cerevisiae YDL057W Get druggable targets OG5_132308 All targets in OG5_132308
Leishmania donovani phosphoinositide phosphatase Get druggable targets OG5_132308 All targets in OG5_132308
Candida albicans similar to S. cerevisiae YDL057W Get druggable targets OG5_132308 All targets in OG5_132308
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase) Get druggable targets OG5_132308 All targets in OG5_132308
Leishmania major phosphoinositide phosphatase Get druggable targets OG5_132308 All targets in OG5_132308
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_132308 All targets in OG5_132308
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpB Get druggable targets OG5_132308 All targets in OG5_132308
Leishmania infantum phosphoinositide phosphatase, putative;with=GeneDB:LmjF22.0250 Get druggable targets OG5_132308 All targets in OG5_132308
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
Echinococcus granulosus jumonji domain containing protein 0.0046 0.0128 0.0128
Schistosoma mansoni glutamate receptor AMPA 0.0084 0.1598 0.4874
Loa Loa (eye worm) glutamate receptor 2 0.0084 0.1598 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0109 0.2576 0.2576
Echinococcus multilocularis nmda type glutamate receptor 0.0299 1 1
Leishmania major phosphoinositide phosphatase 0.0229 0.7258 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0548 0.3427
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0043 0 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0084 0.1598 0.4874
Chlamydia trachomatis glutamine binding protein 0.0215 0.6722 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0046 0.0128 0.0128
Leishmania major hypothetical protein, unknown function 0.0066 0.0891 0.1227
Schistosoma mansoni glutamate receptor NMDA 0.0127 0.3278 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0127 0.3278 0.3278
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0215 0.6722 0.5
Schistosoma mansoni hypothetical protein 0.0084 0.1598 0.4874
Echinococcus granulosus glutamate NMDA receptor subunit 0.0084 0.1598 0.1598
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0084 0.1598 0.1598
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0127 0.3278 0.3278
Schistosoma mansoni glutamate receptor kainate 0.0084 0.1598 0.4874
Echinococcus multilocularis glutamate receptor 2 0.0084 0.1598 0.1598
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0084 0.1598 0.1598
Trypanosoma cruzi tyrosine phosphatase, putative 0.0066 0.0891 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0069 0.1003 0.6277
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpB 0.0229 0.7258 1
Schistosoma mansoni glutamate receptor AMPA 0.0084 0.1598 0.4874
Schistosoma mansoni ATP-binding cassette transporter 0.0084 0.1598 0.4874
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0109 0.2576 0.2576
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase) 0.0229 0.7258 1
Schistosoma mansoni jumonji domain containing protein 0.0086 0.1701 0.5189
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0084 0.1598 0.1598
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0127 0.3278 0.3278
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0127 0.3278 0.3278
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0299 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0127 0.3278 0.3278
Schistosoma mansoni glutamate receptor kainate 0.0084 0.1598 0.4874
Schistosoma mansoni glutamate receptor kainate 0.0084 0.1598 0.4874
Brugia malayi Glutamate receptor 1 precursor 0.0084 0.1598 0.6202
Echinococcus multilocularis NMDA receptor 0.0084 0.1598 0.1598
Echinococcus granulosus glutamate receptor 2 0.0127 0.3278 0.3278
Entamoeba histolytica hypothetical protein, conserved 0.0066 0.0891 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0215 0.6722 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0084 0.1598 0.1598
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0066 0.0891 1
Loa Loa (eye worm) glutamate receptor 1 0.0084 0.1598 1
Echinococcus multilocularis glutamate receptor 2 0.0127 0.3278 0.3278
Brugia malayi Glutamate receptor 2 precursor 0.0084 0.1598 0.6202
Brugia malayi jmjC domain containing protein 0.0109 0.2576 1
Echinococcus granulosus glutamate receptor subunit protein glur 0.0084 0.1598 0.1598
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0127 0.3278 0.3278
Onchocerca volvulus 0.0043 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0127 0.3278 0.3278
Onchocerca volvulus 0.0043 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.7258 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0084 0.1598 0.1598
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0127 0.3278 0.3278
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0215 0.6722 0.5
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0084 0.1598 0.1598
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0084 0.1598 0.1598

Activities

Activity type Activity value Assay description Source Reference
Effect (functional) 0 Effect of compound (10 uM) on doxorubicin-induced cytotoxicity towards T98G cell line expressing multidrug resistance associated protein 1 (MRP-1); Active ChEMBL. 15715484
IC50 (binding) = 0.36 uM Inhibition of Mycobacterium tuberculosis ptpB ChEMBL. 21420867

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

2 literature references were collected for this gene.

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