Detailed information for compound 1691384

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.58 | Formula: C28H26N2O7S
  • H donors: 2 H acceptors: 5 LogP: 3.99 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(OC)c(cc1S(=O)(=O)N(c1ccc2c(c1)cccc2)c1ccccc1)NC(=O)CCC(=O)O
  • InChi: 1S/C28H26N2O7S/c1-36-24-18-25(37-2)26(17-23(24)29-27(31)14-15-28(32)33)38(34,35)30(21-10-4-3-5-11-21)22-13-12-19-8-6-7-9-20(19)16-22/h3-13,16-18H,14-15H2,1-2H3,(H,29,31)(H,32,33)
  • InChiKey: FBAFUJWXJUHEKX-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 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.047 0.158
Mycobacterium ulcerans hypothetical protein 0.0125 0.165 0.1347
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0349 0.064
Brugia malayi beta-lactamase 0.0038 0.0349 0.1168
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0025 0.0049
Loa Loa (eye worm) beta-lactamase 0.0038 0.0349 0.0684
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0509 0.0996
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0228 0.0447
Brugia malayi beta-lactamase family protein 0.0038 0.0349 0.1168
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0684 1 1
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.0684 1 1
Toxoplasma gondii ABC1 family protein 0.0038 0.0349 0.1374
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0242 0.0473
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0177 0.2631
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0349 0.064
Loa Loa (eye worm) hypothetical protein 0.0038 0.0349 0.0684
Loa Loa (eye worm) hypothetical protein 0.003 0.0228 0.0447
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0212 0.2939 0.5754
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0276 0.0919
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0349 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0228 0.0434
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0357 0.5108 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0177 0.0346
Echinococcus multilocularis geminin 0.0173 0.2357 0.4615
Echinococcus multilocularis lamin 0.0031 0.0242 0.0473
Schistosoma mansoni ran 0.0025 0.0142 0.0265
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.3447 0.3209
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0007 0.0013
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0242 0.0801
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.018 0.0116
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.047 0.092
Plasmodium vivax SET domain protein, putative 0.003 0.0228 0.4162
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0274 0.6369
Echinococcus granulosus GPCR family 2 0.0016 0.0007 0.0013
Loa Loa (eye worm) hypothetical protein 0.0033 0.0274 0.0537
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0125 0.165 1
Echinococcus granulosus intermediate filament protein 0.0031 0.0242 0.0473
Echinococcus granulosus importin subunit beta 1 0.0033 0.0274 0.0537
Brugia malayi intermediate filament protein 0.0031 0.0242 0.0801
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.047 0.092
Brugia malayi Pre-SET motif family protein 0.003 0.0228 0.0756
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0349 0.0671
Leishmania major hypothetical protein, conserved 0.0027 0.0177 0.1676
Trichomonas vaginalis esterase, putative 0.0038 0.0349 0.064
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0212 0.0414
Echinococcus multilocularis importin subunit beta 1 0.0033 0.0274 0.0537
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0242 0.0473
Onchocerca volvulus 0.0031 0.0242 0.0042
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0349 0.1168
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0509 0.1711
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0228 0.0572
Loa Loa (eye worm) hypothetical protein 0.0038 0.0349 0.0684
Trichomonas vaginalis set domain proteins, putative 0.0241 0.3376 1
Schistosoma mansoni intermediate filament proteins 0.0031 0.0242 0.0461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.047 0.0908
Onchocerca volvulus 0.0038 0.0349 0.0384
Entamoeba histolytica hypothetical protein 0.0027 0.018 1
Echinococcus multilocularis GPCR, family 2 0.0016 0.0007 0.0013
Loa Loa (eye worm) hypothetical protein 0.0038 0.0349 0.0684
Echinococcus granulosus lamin 0.0031 0.0242 0.0473
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.018 0.1807
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0177 0.1676
Brugia malayi hypothetical protein 0.0027 0.0177 0.058
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0177 0.1676
Leishmania major hypothetical protein, conserved 0.0038 0.0349 1
Echinococcus granulosus lamin dm0 0.0031 0.0242 0.0473
Loa Loa (eye worm) hypothetical protein 0.0034 0.0276 0.0541
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0228 0.0434
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0007 0.0013
Echinococcus granulosus GTP binding nuclear protein Ran 0.0025 0.0142 0.0278
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.0274 0.0875
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0025 0.0062
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0177 0.2631
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0177 0.1676
Schistosoma mansoni hypothetical protein 0.0034 0.0276 0.0528
Schistosoma mansoni lamin 0.0031 0.0242 0.0461
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0025 0.0142 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0125 0.165 0.1347
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0177 0.1676
Brugia malayi RNA, U transporter 1 0.0095 0.1195 0.4053
Loa Loa (eye worm) hypothetical protein 0.0016 0.0007 0.0013
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.018 0.0116
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0349 0.064
Schistosoma mansoni hypothetical protein 0.0173 0.2357 0.4608
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0228 0.0434
Schistosoma mansoni hypothetical protein 0.0173 0.2357 0.4608
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0349 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0233 0.0457
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0274 0.6369
Plasmodium vivax importin-beta 2, putative 0.0033 0.0274 0.6369
Schistosoma mansoni importin beta-1 0.0033 0.0274 0.0524
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.047 0.0908
Echinococcus granulosus geminin 0.0173 0.2357 0.4615
Brugia malayi hypothetical protein 0.0017 0.0034 0.0094
Onchocerca volvulus 0.0038 0.0349 0.0384
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.047 0.092
Leishmania major importin beta-1 subunit, putative 0.0027 0.018 0.1807
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0025 0.0142 0.0278
Loa Loa (eye worm) hypothetical protein 0.0038 0.0349 0.0684
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0025 0.0142 0.0278
Loa Loa (eye worm) hypothetical protein 0.0031 0.0242 0.0473
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.047 0.092
Echinococcus multilocularis musashi 0.0031 0.0242 0.0473
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0509 0.1711
Echinococcus multilocularis snurportin 1 0.0357 0.5108 1
Plasmodium falciparum importin beta, putative 0.0033 0.0274 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0684 1 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0177 0.023
Brugia malayi beta-lactamase family protein 0.0038 0.0349 0.1168
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0349 1
Schistosoma mansoni ran 0.0025 0.0142 0.0265
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0025 0.0142 0.0462
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0349 0.0684
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.047 0.092
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0349 0.0684
Trichomonas vaginalis importin beta-1, putative 0.0027 0.018 0.0116
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0349 0.0671
Brugia malayi Pre-SET motif family protein 0.0212 0.2939 1
Onchocerca volvulus 0.0031 0.0242 0.0042
Schistosoma mansoni hypothetical protein 0.0357 0.5108 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0228 0.0434
Loa Loa (eye worm) hypothetical protein 0.0038 0.0349 0.0684
Brugia malayi Importin beta-1 subunit 0.0033 0.0274 0.0912
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.047 0.0908
Onchocerca volvulus 0.0241 0.3376 1
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.0125 0.165 0.1347
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0349 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0007 0.0013
Loa Loa (eye worm) hypothetical protein 0.0049 0.0509 0.0996
Treponema pallidum licC protein (licC) 0.0125 0.165 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0125 0.165 0.1347
Schistosoma mansoni lamin 0.0031 0.0242 0.0461
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0007 0.0013
Onchocerca volvulus 0.0038 0.0349 0.0384
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0349 0.064
Echinococcus granulosus snurportin 1 0.0357 0.5108 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0228 0.0447
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0228 0.0447
Mycobacterium ulcerans hypothetical protein 0.0125 0.165 0.1347
Loa Loa (eye worm) hypothetical protein 0.0038 0.0349 0.0684
Echinococcus multilocularis lamin dm0 0.0031 0.0242 0.0473
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0349 0.0684
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0349 0.064
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0007 0.0013

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.398 Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate ChEMBL. 25544688
IC50 (binding) = 0.04 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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