Detailed information for compound 273551

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.38 | Formula: C15H19NO5S
  • H donors: 1 H acceptors: 4 LogP: 1.78 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)N(C(=O)C(CSC(=O)C)C)CC(=O)O
  • InChi: 1S/C15H19NO5S/c1-10(9-22-11(2)17)15(20)16(8-14(18)19)12-5-4-6-13(7-12)21-3/h4-7,10H,8-9H2,1-3H3,(H,18,19)
  • InChiKey: WNBTXZFHTRRRBT-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
Oryctolagus cuniculus Angiotensin-converting enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988

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 purine nucleoside phosphorylase 0.2382 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2382 1 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.2382 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0493 0 0.5
Trypanosoma brucei uridine phosphorylase 0.0493 0 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.2382 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2382 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0493 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.2382 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0493 0 0.5
Treponema pallidum uridine phosphorylase (udp) 0.0493 0 0.5
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0493 0 0.5
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.2382 1 1
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 0.1353 0.1831
Echinococcus granulosus purine nucleoside phosphorylase 0.2382 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0493 0 0.5
Toxoplasma gondii Purine nucleoside phosphorylase 0.0493 0 0.5
Leishmania major methylthioadenosine phosphorylase, putative 0.0493 0 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0493 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.2382 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2382 1 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.2382 1 0.5
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.2382 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1888 0.7389 0.7389
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.2382 1 1
Loa Loa (eye worm) hypothetical protein 0.1888 0.7389 1
Brugia malayi Angiotensin-converting enzyme family protein 0.0749 0.1353 0.1353
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0493 0 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.2382 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0493 0 0.5
Toxoplasma gondii phosphorylase family protein 0.0493 0 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0493 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.2382 1 1
Toxoplasma gondii phosphorylase family protein 0.0493 0 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0493 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.2382 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0493 0 0.5
Leishmania major nucleoside phosphorylase-like protein 0.0493 0 0.5
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0493 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.2382 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1888 0.7389 0.7389
Treponema pallidum pfs protein (pfs) 0.0493 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.2382 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0493 0 0.5
Plasmodium falciparum purine nucleoside phosphorylase 0.0493 0 0.5
Entamoeba histolytica hypothetical protein 0.0493 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.2382 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2382 1 1
Chlamydia trachomatis AMP nucleosidase 0.0493 0 0.5
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.1888 0.7389 0.7389
Echinococcus multilocularis purine nucleoside phosphorylase 0.2382 1 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0493 0 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.2382 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.11 uM In vitro inhibitory activity of the compound against rabbit lung Angiotensin I converting enzyme at pH 8.3 ChEMBL. 2981324
IC50 (binding) = 0.11 uM In vitro inhibitory activity of the compound against rabbit lung Angiotensin I converting enzyme at pH 8.3 ChEMBL. 2981324

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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