Detailed information for compound 278698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.576 | Formula: C29H34O7
  • H donors: 3 H acceptors: 6 LogP: 2.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccc(cc1)C(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)C1C2CCC2=CC(=O)C=C[C@]12C
  • InChi: 1S/C29H34O7/c1-27-11-9-20(31)13-19(27)7-8-21-22-10-12-29(35,28(22,2)14-23(32)25(21)27)24(33)16-36-26(34)18-5-3-17(15-30)4-6-18/h3-6,9,11,13,21-23,25,30,32,35H,7-8,10,12,14-16H2,1-2H3/t21?,22?,23-,25?,27-,28-,29-/m0/s1
  • InChiKey: ODMMNDINMOUXFG-AIOLMMOGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.0672 0.5008 0.5008
Giardia lamblia Nitric oxide synthase, inducible 0.0099 0.0249 0.5
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0169 0.0831 1
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0382 0.26 0.22
Loa Loa (eye worm) FAD binding domain-containing protein 0.0112 0.0354 0.4266
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.0764 0.5773 0.6144
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.1054 0.818 0.818
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0112 0.0354 0.4266
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase 0.0933 0.7175 0.6744
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.1274 1 1
Brugia malayi FAD binding domain containing protein 0.0112 0.0354 0.4266
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.1138 0.8874 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.1138 0.8874 1
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.1138 0.8874 1
Leishmania major p450 reductase, putative 0.0112 0.0354 0.1811
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0509 0.3655 0.3512
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0169 0.0831 1
Chlamydia trachomatis UDP-N-acetylenolpyruvoylglucosamine reductase 0.1138 0.8874 0.8874
Brugia malayi FolC bifunctional protein 0.0169 0.0831 1
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0509 0.3655 0.3512
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.0672 0.5008 0.4824
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0169 0.0831 0.5
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0169 0.0831 1
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0672 0.5008 0.5193
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0112 0.0354 0.4266
Schistosoma mansoni cytochrome P450 reductase 0.0112 0.0354 0.4266
Leishmania major folylpolyglutamate synthetase 0.0169 0.0831 1
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.1274 1 1
Mycobacterium ulcerans UDP-N-acetylmuramyl tripeptide synthase 0.0169 0.0831 0.0494
Trichomonas vaginalis sulfite reductase, putative 0.0112 0.0354 0.1811
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.1054 0.818 0.867
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.0672 0.5008 0.2132
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0672 0.5008 0.4824
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0169 0.0831 1
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0169 0.0831 1
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0169 0.0831 1
Schistosoma mansoni folylpolyglutamate synthase 0.0169 0.0831 1
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.1138 0.8874 0.8833
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0672 0.5008 0.5193
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0112 0.0354 0.1811
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0169 0.0831 1
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.1054 0.818 0.8113
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0382 0.26 0.22
Loa Loa (eye worm) FolC protein 0.0169 0.0831 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0112 0.0354 0.4266
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0672 0.5008 0.2591
Trypanosoma cruzi folylpolyglutamate synthetase 0.0169 0.0831 1
Giardia lamblia Hypothetical protein 0.0099 0.0249 0.5
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0169 0.0831 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0112 0.0354 0.1811
Brugia malayi flavodoxin family protein 0.0112 0.0354 0.4266
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0169 0.0831 1
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.1054 0.818 0.7132
Chlamydia trachomatis UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 0.0509 0.3655 0.3655
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.0764 0.5773 0.6144
Loa Loa (eye worm) hypothetical protein 0.0112 0.0354 0.4266
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0112 0.0354 0.4266
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.0672 0.5008 0.2132
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0169 0.0831 0.5
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.1138 0.8874 0.8226
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0509 0.3655 0.3422

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 5.3 fM ml-1 Inhibition of [3H]-Dexamethasone binding to glucocorticoid receptor of human blood mononuclear cells ChEMBL. 14736251
Activity (binding) = 5.3 fM ml-1 Inhibition of [3H]-Dexamethasone binding to glucocorticoid receptor of human blood mononuclear cells ChEMBL. 14736251
Displacement (binding) = 57 % Displacement of [3H]-Dexamethasone from glucocorticoid receptor of human blood mononuclear cells at 1 uM ChEMBL. 14736251
Displacement (binding) = 57 % Displacement of [3H]-Dexamethasone from glucocorticoid receptor of human blood mononuclear cells at 1 uM ChEMBL. 14736251

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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