Detailed information for compound 431891

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 837.991 | Formula: C46H63NO13
  • H donors: 2 H acceptors: 7 LogP: 6.15 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)C[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)[C@@H]1C)C)OC(=O)C([C@H](NC(=O)OC(C)(C)C)CC(C)C)O)C)/C=C/c1ccccc1
  • InChi: 1S/C46H63NO13/c1-24(2)20-34(47-44(54)60-45(9,10)11)40(52)43(53)59-35-22-32-21-33-26(4)36(58-38(51)19-18-31-16-14-13-15-17-31)23-37(55-28(6)48)46(33,12)42(57-30(8)50)41(56-29(7)49)39(25(32)3)27(35)5/h13-19,24-25,32-37,40-42,52H,4,20-23H2,1-3,5-12H3,(H,47,54)/b19-18+/t25-,32-,33-,34-,35+,36+,37+,40?,41-,42+,46+/m1/s1
  • InChiKey: DOHMKJQWGSEXBB-GSPKGMKHSA-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
Mycobacterium ulcerans 30S ribosomal protein S12 0.0206 0.0281 0.0281
Plasmodium falciparum apicoplast ribosomal protein S12 0.0206 0.0281 1
Mycobacterium tuberculosis Possible conserved protein 0.0469 0.0755 0.0755
Treponema pallidum 30S ribosomal protein S12 0.0206 0.0281 0.1044
Mycobacterium tuberculosis GCN5-related N-acetyltransferase, MshD 0.1665 0.2908 0.2908
Mycobacterium tuberculosis Probable glucose-inhibited division protein B Gid 0.0602 0.0995 0.0995
Wolbachia endosymbiont of Brugia malayi 30S ribosomal protein S12 0.0206 0.0281 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0094 0.0081 0.0745
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0094 0.0081 0.1009
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0094 0.0081 1
Mycobacterium ulcerans mannosyltransferase 0.0694 0.1161 0.1161
Loa Loa (eye worm) hypothetical protein 0.0206 0.0281 0.9195
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.5605 1 1
Mycobacterium ulcerans glycosyl transferase family protein 0.0469 0.0755 0.0755
Treponema pallidum glucose-inhibited division protein B 0.1268 0.2195 1
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0094 0.0081 0.1009
Mycobacterium leprae ACETYLTRANSFERASE MSHD 0.1667 0.2912 0.2912
Leishmania major cysteinyl-tRNA synthetase, putative 0.0082 0.0058 0.7218
Plasmodium falciparum mitochondrial ribosomal protein S12 precursor, putative 0.0206 0.0281 1
Mycobacterium tuberculosis Glycosyltransferase MshA 0.116 0.2 0.2
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.0094 0.0081 1
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0094 0.0081 1
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.2856 0.5052 0.5052
Mycobacterium tuberculosis Mannosyltransferase MgtA 0.0469 0.0755 0.0755
Loa Loa (eye worm) hypothetical protein 0.0082 0.0058 0.1908
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0082 0.0058 0.2075
Mycobacterium leprae PROBABLE GLUCOSE-INHIBITED DIVISION PROTEIN B GIDB (Methyltransferase) 0.1268 0.2195 0.2195
Plasmodium vivax 30S ribosomal protein S12, putative 0.0206 0.0281 1
Mycobacterium leprae PROBABLE 30S RIBOSOMAL PROTEIN S12 RPSL 0.0206 0.0281 0.0281
Echinococcus granulosus cysteinyl tRNA synthetase 0.0082 0.0058 0.2075
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.2762 0.4882 0.4882
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0094 0.0081 0.2874
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0082 0.0058 0.0058
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0082 0.0058 0.1908
Brugia malayi 40S ribosomal protein S23 0.0206 0.0281 0.9195
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.5605 1 1
Brugia malayi Pre-SET motif family protein 0.0219 0.0306 1
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0094 0.0081 0.2643
Echinococcus granulosus mitochondrial ribosomal protein S12 0.0206 0.0281 1
Echinococcus multilocularis mitochondrial ribosomal protein S12 0.0206 0.0281 1
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0082 0.0058 0.7218
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.0306 1
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0094 0.0081 1
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0094 0.0081 0.2643
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0082 0.0058 0.2075
Onchocerca volvulus 0.025 0.0361 1
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0094 0.0081 0.2874
Schistosoma mansoni 30S ribosomal protein S12 0.0206 0.0281 1
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0094 0.0081 1
Chlamydia trachomatis 30S ribosomal protein S12 0.0206 0.0281 1
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0094 0.0081 1
Echinococcus granulosus leucyl tRNA synthetase 0.0082 0.0058 0.2075
Toxoplasma gondii ribosomal protein S12 0.0206 0.0281 1
Mycobacterium tuberculosis 30S ribosomal protein S12 RpsL 0.0206 0.0281 0.0281
Mycobacterium tuberculosis Putative glycosyl transferase GlgA 0.0515 0.0839 0.0839
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0082 0.0058 0.2075
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0082 0.0058 0.7218
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.0094 0.0081 0.0081
Giardia lamblia Cysteinyl-tRNA synthetase 0.0082 0.0058 0.7218
Mycobacterium ulcerans glucose-inhibited division protein B Gid 0.1268 0.2195 0.2195
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0082 0.0058 0.2075
Mycobacterium leprae GLYCOSYLTRANSFERASE MSHA 0.116 0.2 0.2
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0082 0.0058 0.7218
Mycobacterium leprae Mycothiol conjugate amidase Mca (Mycothiol S-conjugate amidase) 0.2856 0.5052 0.5052
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0082 0.0058 0.1908
Toxoplasma gondii 30S ribosomal protein S12, putative 0.0206 0.0281 1
Mycobacterium leprae N-Acetyl-1-D-myo-Inosityl-2-Amino-2-Deoxy-alpha-D-Glucopyranoside Deacetylase MshB (GlcNAc-Ins deacetylase) 0.0094 0.0081 0.0081
Mycobacterium tuberculosis Conserved hypothetical protein 0.0094 0.0081 0.0081
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0094 0.0081 0.2874
Trichomonas vaginalis set domain proteins, putative 0.025 0.0361 1
Mycobacterium leprae Possible glycosyl transferase 0.0515 0.0839 0.0839
Mycobacterium tuberculosis N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase) 0.0094 0.0081 0.0081
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0094 0.0081 1
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0094 0.0081 0.2874
Mycobacterium ulcerans mycothiol acetyltransferase, MshD 0.1667 0.2912 0.2912

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Multidrug resistance reversing activity assesed as reduction of paclitaxel IC50 against drug-resistant MCF7 cells ChEMBL. 17254787

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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