Detailed information for compound 1670043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 652.783 | Formula: C28H40N6O8S2
  • H donors: 2 H acceptors: 4 LogP: 2.36 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC[C@H]1SC[C@H](O1)n1ccc(nc1=O)N)CCCCCCCCCCC(=O)OC[C@H]1SC[C@H](O1)n1ccc(nc1=O)N
  • InChi: 1S/C28H40N6O8S2/c29-19-11-13-33(27(37)31-19)21-17-43-25(41-21)15-39-23(35)9-7-5-3-1-2-4-6-8-10-24(36)40-16-26-42-22(18-44-26)34-14-12-20(30)32-28(34)38/h11-14,21-22,25-26H,1-10,15-18H2,(H2,29,31,37)(H2,30,32,38)/t21-,22-,25+,26+/m0/s1
  • InChiKey: JGYQESOCFGEEKH-CNXCYTMISA-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
Schistosoma mansoni hypothetical protein 0.0473 0.513 0.6624
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0273 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0242 0.2561 0.957
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0912 1 1
Onchocerca volvulus 0.0036 0.0273 0.0059
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0068 0.0631 0.1496
Onchocerca volvulus 0.0036 0.0273 0.0059
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.0574 0.8813
Loa Loa (eye worm) beta-lactamase 0.0036 0.0273 0.0157
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0273 0.0157
Leishmania major hypothetical protein, conserved 0.0036 0.0273 0.2503
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.011 0.1095 0.1981
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0068 0.0631 0.0628
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0068 0.0631 0.1496
Echinococcus multilocularis dnaJ subfamily B 0.0473 0.513 0.513
Loa Loa (eye worm) hypothetical protein 0.0036 0.0273 0.0157
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1705 0.5989
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0631 0.1496
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0068 0.0631 0.1496
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1705 0.5989
Brugia malayi Alpha-L-fucosidase family protein 0.0552 0.5997 0.7727
Brugia malayi Glycosyl hydrolases family 31 protein 0.0709 0.7745 1
Echinococcus granulosus dnaJ subfamily B 0.0473 0.513 0.513
Schistosoma mansoni cpg binding protein 0.0035 0.0265 0.0342
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1705 0.5989
Brugia malayi beta-lactamase family protein 0.0036 0.0273 0.0284
Giardia lamblia DNA repair protein RAD52 0.0386 0.4162 0.5
Schistosoma mansoni cpg binding protein 0.0033 0.0244 0.0315
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0068 0.0631 0.0767
Schistosoma mansoni cpg binding protein 0.0035 0.0265 0.0342
Loa Loa (eye worm) alpha-L-fucosidase 0.0552 0.5997 0.7697
Schistosoma mansoni alpha-glucosidase 0.0709 0.7745 1
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0068 0.0631 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0273 0.0157
Schistosoma mansoni alpha-l-fucosidase 0.0552 0.5997 0.7743
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.2418 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0631 0.1496
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0154 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0337 0.0435
Brugia malayi Glycosyl hydrolases family 31 protein 0.0068 0.0631 0.0749
Echinococcus multilocularis neutral alpha glucosidase AB 0.0068 0.0631 0.0631
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0244 0.0119
Onchocerca volvulus Glucosylceramidase homolog 0.0165 0.1705 0.2969
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0251 0.2663 0.3392
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0386 0.4162 1
Schistosoma mansoni alpha-glucosidase 0.0709 0.7745 1
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.2663 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0068 0.0631 0.1496
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0337 0.0337
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0242 0.2561 0.957
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.2663 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0068 0.0631 0.0767
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0273 0.2503
Brugia malayi hypothetical protein 0.0025 0.0154 0.0128
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0273 0.0353
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0631 0.1496
Loa Loa (eye worm) hypothetical protein 0.0036 0.0273 0.0157
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0068 0.0631 0.1496
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0251 0.2663 0.3306
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0337 0.0337
Onchocerca volvulus 0.0476 0.5163 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0154 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1705 0.5989
Echinococcus multilocularis lysosomal alpha glucosidase 0.0709 0.7745 0.7745
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0631 0.1496
Loa Loa (eye worm) hypothetical protein 0.0036 0.0273 0.0157
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0273 0.0273
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1705 0.5989
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.2663 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0709 0.7745 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0068 0.0631 0.1496
Loa Loa (eye worm) hypothetical protein 0.0036 0.0273 0.0157
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1705 0.5989
Loa Loa (eye worm) hypothetical protein 0.0036 0.0273 0.0157
Schistosoma mansoni alpha glucosidase 0.0068 0.0631 0.0814
Onchocerca volvulus 0.0036 0.0273 0.0059
Loa Loa (eye worm) hypothetical protein 0.0068 0.0631 0.0628
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0273 0.0284
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.2663 1
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0068 0.0631 0.0786
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0631 0.1496
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0.0631 1
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.2663 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0273 1
Brugia malayi CXXC zinc finger family protein 0.0033 0.0244 0.0246
Mycobacterium leprae Probable lipase LipE 0.0036 0.0273 0.5
Leishmania major glycosyl hydrolase-like protein 0.0068 0.0631 1
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0.0631 1
Leishmania major alpha glucosidase II subunit, putative 0.0068 0.0631 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0631 0.1496
Echinococcus granulosus neutral alpha glucosidase AB 0.0068 0.0631 0.0631
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0273 0.2503
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.2663 1
Brugia malayi beta-lactamase family protein 0.0036 0.0273 0.0284
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0631 0.1496
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0068 0.0631 0.0767
Brugia malayi beta-lactamase 0.0036 0.0273 0.0284
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.1803 0.6401
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.1803 0.6401
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0273 0.0273
Echinococcus granulosus cpg binding protein 0.0035 0.0265 0.0265
Toxoplasma gondii ABC1 family protein 0.0036 0.0273 0.2503
Trypanosoma brucei glucosidase, putative 0.0068 0.0631 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0709 0.7745 0.7745
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0273 0.2503
Brugia malayi Glycosyl hydrolases family 31 protein 0.0068 0.0631 0.0749
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0273 0.0353
Trichomonas vaginalis maltase-glucoamylase, putative 0.0068 0.0631 0.1496
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.0658 0.0849
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0631 0.1496
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0631 0.1496
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0068 0.0631 1
Brugia malayi hypothetical protein 0.0042 0.0337 0.0367
Entamoeba histolytica hypothetical protein 0.011 0.1095 0.1981
Mycobacterium ulcerans alpha-L-fucosidase 0.0912 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1705 0.5989
Schistosoma mansoni hypothetical protein 0.0042 0.0337 0.0435
Trypanosoma brucei glycosyl hydrolase-like protein 0.0068 0.0631 1
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0068 0.0631 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0631 0.1496
Echinococcus multilocularis cpg binding protein 0.0035 0.0265 0.0265
Echinococcus granulosus lysosomal alpha glucosidase 0.0709 0.7745 0.7745

Activities

Activity type Activity value Assay description Source Reference
TC50 (ADMET) > 1000 nM Cytotoxicity against human PBMC ChEMBL. 22858097

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

No literature references available for this target.

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