Detailed information for compound 1610189

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.38 | Formula: C16H17FN2O5S
  • H donors: 2 H acceptors: 3 LogP: 1.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)c(cc1S(=O)(=O)Nc1ccccc1F)NC(=O)C
  • InChi: 1S/C16H17FN2O5S/c1-10(20)18-13-8-16(15(24-3)9-14(13)23-2)25(21,22)19-12-7-5-4-6-11(12)17/h4-9,19H,1-3H3,(H,18,20)
  • InChiKey: BZJKDIURKBPHOU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli fused N-acetyl glucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyl transferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase Get druggable targets OG5_131193 All targets in OG5_131193
Mycobacterium leprae Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU Get druggable targets OG5_131193 All targets in OG5_131193
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU Get druggable targets OG5_131193 All targets in OG5_131193
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase Get druggable targets OG5_131193 All targets in OG5_131193
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
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0088 0.1073 0.1665
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0081 0.0962 1
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0125 0.163 0.5
Onchocerca volvulus 0.0017 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0076 0.0882 0.5
Onchocerca volvulus 0.0017 0 0.5
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0684 1 0.5
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.0684 1 1
Schistosoma mansoni neuropeptide receptor 0.0447 0.6447 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0017 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0023 0.0101 0.0157
Schistosoma mansoni voltage-gated potassium channel 0.0088 0.1073 0.1665
Schistosoma mansoni voltage-gated potassium channel 0.0023 0.0101 0.0157
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0023 0.0101 0.0157
Onchocerca volvulus Neuropeptide F receptor homolog 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0081 0.0962 0.1492
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0081 0.0962 1
Echinococcus multilocularis neuropeptide receptor 0.0447 0.6447 1
Echinococcus multilocularis voltage gated potassium channel 0.0023 0.0101 0.0157
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0101 0.1053
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0023 0.0101 0.0157
Onchocerca volvulus 0.0017 0 0.5
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0684 1 1
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0447 0.6447 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0076 0.0882 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0802 0.8337
Echinococcus granulosus voltage gated potassium channel 0.0023 0.0101 0.0157
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0081 0.0962 0.1492
Onchocerca volvulus 0.0017 0 0.5
Treponema pallidum licC protein (licC) 0.0125 0.163 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0023 0.0101 0.1053
Onchocerca volvulus 0.0017 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0447 0.6447 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.301 Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate ChEMBL. 25544688
IC50 (binding) = 5 uM Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate ChEMBL. 25544688
IC50 (binding) > 200 uM Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method ChEMBL. 22297115

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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