Detailed information for compound 1927629

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.629 | Formula: C25H27N3O5S2
  • H donors: 1 H acceptors: 4 LogP: 3.74 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(OC)c(cc1NC(=O)CSc1ccncc1)S(=O)(=O)N1[C@H](C)CCc2c1cccc2
  • InChi: 1S/C25H27N3O5S2/c1-17-8-9-18-6-4-5-7-21(18)28(17)35(30,31)24-14-20(22(32-2)15-23(24)33-3)27-25(29)16-34-19-10-12-26-13-11-19/h4-7,10-15,17H,8-9,16H2,1-3H3,(H,27,29)/t17-/m1/s1
  • InChiKey: IDDCPHFFEUOPTQ-QGZVFWFLSA-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 ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 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
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
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0684 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0169 0.1952 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0067 0.0357 0.1741
Mycobacterium ulcerans hypothetical protein 0.0125 0.1275 0.0952
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0684 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0067 0.0357 0.1741
Leishmania major acetyl-CoA carboxylase, putative 0.0175 0.2048 1
Treponema pallidum licC protein (licC) 0.0125 0.1275 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0125 0.1275 0.0952
Chlamydia trachomatis biotin carboxylase 0.0061 0.0261 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0125 0.1275 0.0952
Brugia malayi Carboxyl transferase domain containing protein 0.0169 0.1952 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.0108 0.1007 1
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.0125 0.1275 0.0952
Mycobacterium ulcerans hypothetical protein 0.0125 0.1275 0.0952
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0127 0.1293 0.5
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0125 0.1275 0.5429
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0175 0.2048 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0175 0.2048 1
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.0684 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0127 0.1293 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.0175 0.2048 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0175 0.2048 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0175 0.2048 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0175 0.2048 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate ChEMBL. 25544688
IC50 (binding) = 1 uM Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate ChEMBL. 25544688

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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