Detailed information for compound 206033

Basic information

Technical information
  • TDR Targets ID: 206033
  • Name: 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindo le-1,3-dione
  • MW: 325.297 | Formula: C15H20NO5P
  • H donors: 0 H acceptors: 3 LogP: 1.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCP(=O)(OCN1C(=O)c2c(C1=O)cccc2)OCC
  • InChi: 1S/C15H20NO5P/c1-3-5-10-22(19,20-4-2)21-11-16-14(17)12-8-6-7-9-13(12)15(16)18/h6-9H,3-5,10-11H2,1-2H3
  • InChiKey: JMQOJQMTPIKLQW-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindoline-1,3-dione
  • 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindoline-1,3-quinone
  • 2-[(butyl-ethoxyphosphoryl)oxymethyl]isoindole-1,3-dione
  • 2-[(butyl-ethoxy-phosphoryl)oxymethyl]isoindoline-1,3-dione
  • 2-[(butyl-ethoxyphosphoryl)oxymethyl]isoindoline-1,3-dione
  • 2-[(butyl-ethoxy-phosphoryl)oxymethyl]isoindoline-1,3-quinone
  • 2-[(butyl-ethoxy-phosphoryl)oxymethyl]isoindole-1,3-dione
  • AIDS212314
  • Phosphonic acid, butyl-, (1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl ethyl ester
  • AIDS-212314

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Secreted antigen 85-C FbpC (85C) (antigen 85 complex C) (AG58C) (mycolyl transferase 85C) (fibronectin-binding protein C) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans secreted antigen 85-C FbpC Get druggable targets OG5_237839 All targets in OG5_237839
Mycobacterium leprae SECRETED ANTIGEN 85-C FBPC (85C) (ANTIGEN 85 COMPLEX C) (AG58C) (MYCOLYL TRANSFERASE 85C) (FIBRONECTIN-BINDING PROTEIN C) Get druggable targets OG5_237839 All targets in OG5_237839
Mycobacterium tuberculosis Secreted antigen 85-C FbpC (85C) (antigen 85 complex C) (AG58C) (mycolyl transferase 85C) (fibronectin-binding protein C) Get druggable targets OG5_237839 All targets in OG5_237839

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
Brugia malayi Adenosylhomocysteinase 0.0255 0.1857 0.5
Toxoplasma gondii adenosylhomocysteinase, putative 0.0255 0.1857 0.5
Plasmodium falciparum adenosylhomocysteinase 0.0255 0.1857 0.5
Leishmania major S-adenosylhomocysteine hydrolase 0.0255 0.1857 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0255 0.1857 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0255 0.1857 1
Echinococcus multilocularis adenosylhomocysteinase 0.0255 0.1857 0.5
Loa Loa (eye worm) adenosylhomocysteinase 0.0255 0.1857 0.5
Mycobacterium tuberculosis Secreted antigen 85-C FbpC (85C) (antigen 85 complex C) (AG58C) (mycolyl transferase 85C) (fibronectin-binding protein C) 0.1023 1 1
Entamoeba histolytica adenosylhomocysteinase, putative 0.0255 0.1857 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0255 0.1857 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0255 0.1857 0.5
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0255 0.1857 0.5
Mycobacterium ulcerans secreted antigen 85-C FbpC 0.1023 1 1
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0255 0.1857 0.5
Echinococcus granulosus adenosylhomocysteinase 0.0255 0.1857 0.5
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0255 0.1857 0.5
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0255 0.1857 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Growth inhibition of Mycobacterium avium 2447 ChEMBL. 17010479
IC50 (binding) = 10 uM In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobaterium tuberculosis ChEMBL. 15177473
IC50 (binding) = 10 uM Inhibition of Mycobacterium tuberculosis recombinant antigen 85C mycolyltransferase ChEMBL. 17010479
IC50 (binding) = 10 uM In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobaterium tuberculosis ChEMBL. 15177473
IC50 (binding) = 10 uM Inhibition of Mycobacterium tuberculosis recombinant antigen 85C mycolyltransferase ChEMBL. 17010479

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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