Detailed information for compound 513631

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 595.665 | Formula: C33H29N3O6S
  • H donors: 1 H acceptors: 5 LogP: 6.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CC1C2=C(CCCC2)CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(c1n2c2ccccc2s1)C(=O)O
  • InChi: 1S/C33H29N3O6S/c1-42-21-12-10-19(11-13-21)16-25-22-7-3-2-6-20(22)14-15-34(25)27-18-26-23(17-28(27)36(40)41)31(37)30(33(38)39)32-35(26)24-8-4-5-9-29(24)43-32/h4-5,8-13,17-18,25H,2-3,6-7,14-16H2,1H3,(H,38,39)
  • InChiKey: HOLXEMWCEUXOHZ-UHFFFAOYSA-N  

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
Trichomonas vaginalis peroxiredoxins, prx-1, prx-2, prx-3, putative 0.0078 0.0164 0.717
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0089 0.0203 1
Trichomonas vaginalis alkyl hydroperoxide reductase, subunit C, putative 0.0078 0.0164 0.717
Echinococcus granulosus thioredoxin dependent peroxide reductase 0.0078 0.0164 0.8072
Entamoeba histolytica peroxiredoxin 0.0078 0.0164 0.8072
Echinococcus multilocularis thioredoxin dependent peroxide reductase 0.0078 0.0164 0.8072
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0089 0.0203 1
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0089 0.0203 1
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0089 0.0203 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0053 0.007 0.3445
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0089 0.0203 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0089 0.0203 0.004
Echinococcus granulosus thioredoxin peroxidase 0.0078 0.0164 0.8072
Chlamydia trachomatis thio-specific antioxidant peroxidase 0.0078 0.0164 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0053 0.007 0.3445
Wolbachia endosymbiont of Brugia malayi peroxiredoxin 0.0078 0.0164 0.5
Echinococcus multilocularis Peroxiredoxin 2 0.0078 0.0164 0.8072
Brugia malayi thioredoxin peroxidase 1 0.0078 0.0164 0.8072
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0089 0.0203 1
Trichomonas vaginalis alkyl hydroperoxide reductase, subunit C, putative 0.0078 0.0164 0.717
Brugia malayi thioredoxin peroxidase, identical 0.0078 0.0164 0.8072
Schistosoma mansoni thioredoxin peroxidase 0.0078 0.0164 0.8072
Schistosoma mansoni thioredoxin peroxidase 3 0.0078 0.0164 0.8072
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.0089 0.0203 0.004
Brugia malayi AhpC/TSA family protein 0.0078 0.0164 0.8072
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0089 0.0203 1
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0089 0.0203 1
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0089 0.0203 1
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0089 0.0203 1
Mycobacterium tuberculosis N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase) 0.2687 1 1
Trichomonas vaginalis alkyl hydroperoxide reductase, subunit C, putative 0.0078 0.0164 0.717
Entamoeba histolytica peroxiredoxin 0.0078 0.0164 0.8072
Treponema pallidum alkyl hydroperoxide reductase (ahpC) 0.0078 0.0164 0.5
Entamoeba histolytica peroxiredoxin 0.0078 0.0164 0.8072
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0089 0.0203 1
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.0089 0.0203 1
Schistosoma mansoni lipoxygenase 0.0053 0.007 0.3445
Echinococcus multilocularis thioredoxin peroxidase 0.0078 0.0164 0.8072
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.2687 1 1
Entamoeba histolytica peroxiredoxin 0.0078 0.0164 0.8072
Trichomonas vaginalis alkyl hydroperoxide reductase, subunit C, putative 0.0078 0.0164 0.717
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0089 0.0203 1
Echinococcus granulosus Peroxiredoxin 2 0.0078 0.0164 0.8072
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0089 0.0203 1
Mycobacterium leprae Mycothiol conjugate amidase Mca (Mycothiol S-conjugate amidase) 0.0089 0.0203 0.004
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0089 0.0203 1
Entamoeba histolytica peroxiredoxin 0.0078 0.0164 0.8072
Brugia malayi Thioredoxin peroxidase 1 0.0078 0.0164 0.8072
Entamoeba histolytica peroxiredoxin 0.0078 0.0164 0.8072
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0089 0.0203 1
Trichomonas vaginalis peroxiredoxins, prx-1, prx-2, prx-3, putative 0.0078 0.0164 0.717
Schistosoma mansoni peroxiredoxins prx-1 prx-2 prx-3 0.0078 0.0164 0.8072
Schistosoma mansoni thioredoxin peroxidase 0.0078 0.0164 0.8072
Trichomonas vaginalis alkyl hydroperoxide reductase, subunit C, putative 0.0078 0.0164 0.717
Entamoeba histolytica peroxiredoxin 0.0078 0.0164 0.8072

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) 0 Cytotoxicity against african green monkey Vero cells after 72 hrs by MTT assay ChEMBL. 18304818
MIC (functional) 0 Antimycobacterial activity against multidrug-resistant Mycobacterium tuberculosis by agar dilution method ChEMBL. 18304818
MIC (functional) = 10.49 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by agar dilution method ChEMBL. 18304818
MIC (functional) = 10.49 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by agar dilution method ChEMBL. 18304818
MIC (functional) = 83.94 uM Antimycobacterial activity against Mycobacterium smegmatis MC2 by agar dilution method ChEMBL. 18304818

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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