Detailed information for compound 1698894

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1527.37 | Formula: C39H66O48S7
  • H donors: 9 H acceptors: 25 LogP: -9.02 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 4
  • SMILES: CO[C@@H]1[C@H](OC)[C@H](O[C@@H]2[C@H](COS(=O)(=O)O)O[C@@H]([C@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]2[C@H](COS(=O)(=O)O)O[C@@H]([C@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)OC)C(=O)O)O[C@H]([C@H]1C[C@H]1O[C@@H](COS(=O)(=O)O)[C@H]([C@@H]([C@@H]1OC)OC)OC)C(=O)O
  • InChi: 1S/C39H66O48S7/c1-65-18-13(9-14-20(66-2)24(68-4)21(67-3)15(76-14)10-73-88(44,45)46)19(34(40)41)79-37(30(18)70-6)80-23-17(12-75-90(50,51)52)78-39(33(87-94(62,63)64)28(23)85-92(56,57)58)82-26-25(69-5)31(71-7)38(83-29(26)35(42)43)81-22-16(11-74-89(47,48)49)77-36(72-8)32(86-93(59,60)61)27(22)84-91(53,54)55/h13-33,36-39H,9-12H2,1-8H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/t13-,14+,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33-,36-,37-,38+,39+/m0/s1
  • InChiKey: BBKTVBFCVPHGNY-WNKIIXOISA-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
Homo sapiens serpin peptidase inhibitor, clade C (antithrombin), member 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni serine protease inhibitors serpins serpin peptidase inhibitor, clade C (antithrombin), member 1 464 aa 441 aa 27.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0066 0.0361 0.0361
Echinococcus multilocularis lipoxygenase domain containing protein 0.0066 0.0361 0.0361
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0226 0.425 0.425
Brugia malayi Calcium binding EGF domain containing protein 0.0149 0.2391 0.2391
Brugia malayi EGF-like domain containing protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Echinococcus granulosus peroxidasin 0.0463 1 1
Echinococcus granulosus RUN 0.0066 0.0361 0.0361
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0149 0.2391 0.235
Schistosoma mansoni slit 0.0149 0.2391 0.2391
Onchocerca volvulus Slit protein homolog 0.0149 0.2391 0.235
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Echinococcus granulosus lipoxygenase domain containing protein 0.0066 0.0361 0.0361
Schistosoma mansoni lipoxygenase 0.0135 0.2043 0.2043
Loa Loa (eye worm) doublecortin family protein 0.0066 0.0361 0.0361
Echinococcus granulosus SAM and MBT domain containing protein 0.0053 0.0053 0.0053
Onchocerca volvulus Neurogenic locus notch homolog 0.0149 0.2391 0.235
Loa Loa (eye worm) animal heme peroxidase 0.0463 1 1
Plasmodium falciparum LCCL domain-containing protein 0.0066 0.0361 0.5
Onchocerca volvulus Putative cubilin 0.0149 0.2391 0.235
Brugia malayi Calcium binding EGF domain containing protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Brugia malayi EGF-like domain containing protein 0.0149 0.2391 0.2391
Brugia malayi Animal haem peroxidase family protein 0.0463 1 1
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.0053 0.0053
Schistosoma mansoni notch 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Echinococcus granulosus neurogenic locus notch protein 0.0149 0.2391 0.2391
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.021 0.3859 0.3859
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Echinococcus granulosus neurogenic locus protein delta 0.0149 0.2391 0.2391
Echinococcus granulosus histone acetyltransferase MYST2 0.0061 0.0232 0.0232
Echinococcus multilocularis neurogenic locus notch protein 4 0.0149 0.2391 0.2391
Onchocerca volvulus Dual oxidase homolog 0.0463 1 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0061 0.0232 0.0232
Toxoplasma gondii EGF family domain-containing protein 0.0149 0.2391 0.5
Brugia malayi Peroxidasin 0.0463 1 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0061 0.0232 0.0232
Entamoeba histolytica hypothetical protein, conserved 0.0226 0.425 0.5
Schistosoma mansoni rab6-interacting 0.0066 0.0361 0.0361
Brugia malayi Cadherin domain containing protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Schistosoma mansoni hypothetical protein 0.0324 0.6626 0.6626
Onchocerca volvulus 0.0149 0.2391 0.235
Echinococcus granulosus lipoxygenase domain containing protein 0.0066 0.0361 0.0361
Brugia malayi Calcium binding EGF domain containing protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.1998 0.1998
Brugia malayi EGF-like domain containing protein 0.0149 0.2391 0.2391
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0226 0.425 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.0232 0.0232
Echinococcus multilocularis slit 2 protein 0.0149 0.2391 0.2391
Echinococcus multilocularis neurogenic locus notch protein 0.0149 0.2391 0.2391
Brugia malayi mbt repeat family protein 0.0053 0.0053 0.0053
Schistosoma mansoni hypothetical protein 0.0149 0.2391 0.2391
Brugia malayi Delta serrate ligand family protein 0.0149 0.2391 0.2391
Brugia malayi MH2 domain containing protein 0.0133 0.1998 0.1998
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Brugia malayi Animal haem peroxidase family protein 0.0463 1 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) MBCTL1 0.0061 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) animal heme peroxidase 0.0463 1 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Schistosoma mansoni notch 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0066 0.0361 0.0361
Schistosoma mansoni hypothetical protein 0.0149 0.2391 0.2391
Schistosoma mansoni myelin transcription factor 1 myt1 0.0061 0.0232 0.0232
Echinococcus granulosus delta-like protein 1 0.0149 0.2391 0.2391
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0149 0.2391 0.2391
Echinococcus granulosus notch 0.0149 0.2391 0.2391
Schistosoma mansoni notch 0.0149 0.2391 0.2391
Brugia malayi EGF-like domain containing protein 0.0149 0.2391 0.2391
Echinococcus multilocularis fat cadherin tumor suppressor 0.0149 0.2391 0.2391
Echinococcus multilocularis neurogenic locus protein delta 0.0149 0.2391 0.2391
Schistosoma mansoni hypothetical protein 0.0149 0.2391 0.2391
Echinococcus multilocularis polycomb protein SCMH1 0.0053 0.0053 0.0053
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Schistosoma mansoni rab6-interacting 0.0066 0.0361 0.0361
Brugia malayi EGF-like domain containing protein 0.0149 0.2391 0.2391
Echinococcus multilocularis neurogenic locus protein delta 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Echinococcus granulosus protein jagged 1 0.0149 0.2391 0.2391
Onchocerca volvulus 0.0149 0.2391 0.235
Echinococcus multilocularis neurogenic locus notch protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) notch protein 0.0149 0.2391 0.2391
Onchocerca volvulus Peroxidasin homolog 0.0463 1 1
Echinococcus granulosus neurogenic locus notch protein 4 0.0149 0.2391 0.2391
Brugia malayi Cadherin domain containing protein 0.0149 0.2391 0.2391
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0226 0.425 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0226 0.425 0.5
Schistosoma mansoni hypothetical protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) animal heme peroxidase 0.0463 1 1
Echinococcus multilocularis neural cadherin 0.0149 0.2391 0.2391
Giardia lamblia Rrm3p helicase 0.0226 0.425 1
Onchocerca volvulus 0.0149 0.2391 0.235
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Brugia malayi EGF-like domain containing protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0053 0.0053 0.0053
Schistosoma mansoni cell polarity protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Onchocerca volvulus 0.0149 0.2391 0.235
Echinococcus granulosus slit 2 protein 0.0149 0.2391 0.2391
Brugia malayi hypothetical protein 0.0066 0.0361 0.0361
Schistosoma mansoni notch 0.0149 0.2391 0.2391
Onchocerca volvulus Peroxidase homolog 0.0463 1 1
Onchocerca volvulus 0.0149 0.2391 0.235
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Schistosoma mansoni septate junction protein 0.0149 0.2391 0.2391
Echinococcus granulosus fibropellin Ia 0.0149 0.2391 0.2391
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0226 0.425 0.425
Onchocerca volvulus 0.0066 0.0361 0.031
Onchocerca volvulus Chorion peroxidase homolog 0.0463 1 1
Loa Loa (eye worm) Notch2 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Echinococcus multilocularis fibropellin Ia 0.0149 0.2391 0.2391
Onchocerca volvulus 0.0463 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0226 0.425 0.5
Brugia malayi Blistered cuticle protein 3 0.0463 1 1
Echinococcus granulosus protein jagged 1 0.0149 0.2391 0.2391
Echinococcus multilocularis Polycystic kidney disease protein 0.0066 0.0361 0.0361
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Brugia malayi mbt repeat family protein 0.0053 0.0053 0.0053
Brugia malayi Doublecortin family protein 0.0066 0.0361 0.0361
Schistosoma mansoni hypothetical protein 0.0149 0.2391 0.2391
Echinococcus granulosus protein jagged 2 0.0149 0.2391 0.2391
Echinococcus multilocularis lipoxygenase domain containing protein 0.0066 0.0361 0.0361
Brugia malayi Muscle positioning protein 4 0.0149 0.2391 0.2391
Schistosoma mansoni notch 0.0149 0.2391 0.2391
Schistosoma mansoni loxhd1 0.0066 0.0361 0.0361
Echinococcus granulosus neural cadherin 0.0149 0.2391 0.2391
Onchocerca volvulus 0.0463 1 1
Schistosoma mansoni polycystin 1-related 0.0066 0.0361 0.0361
Schistosoma mansoni hypothetical protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Echinococcus multilocularis protein jagged 2 0.0149 0.2391 0.2391
Echinococcus granulosus Polycystic kidney disease protein 0.0066 0.0361 0.0361
Brugia malayi hypothetical protein 0.0066 0.0361 0.0361
Brugia malayi Animal haem peroxidase family protein 0.0463 1 1
Brugia malayi Animal haem peroxidase family protein 0.0463 1 1
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Echinococcus multilocularis protein jagged 1 0.0149 0.2391 0.2391
Loa Loa (eye worm) mbt repeat family protein 0.0053 0.0053 0.0053
Echinococcus granulosus endonuclease exonuclease phosphatase 0.021 0.3859 0.3859
Onchocerca volvulus 0.0066 0.0361 0.031
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Entamoeba histolytica DNA repair and recombination protein, putative 0.0226 0.425 0.5
Onchocerca volvulus 0.0463 1 1
Onchocerca volvulus Peroxidase homolog 0.0463 1 1
Onchocerca volvulus Peroxidasin homolog 0.0463 1 1
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Echinococcus multilocularis RUN 0.0066 0.0361 0.0361
Schistosoma mansoni peroxidasin 0.0463 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0361 0.0361
Schistosoma mansoni notch 0.0149 0.2391 0.2391
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0226 0.425 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0061 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Schistosoma mansoni laminin gamma-3 chain 0.0149 0.2391 0.2391
Echinococcus multilocularis peroxidasin 0.0463 1 1
Brugia malayi GCC2 and GCC3 family protein 0.0149 0.2391 0.2391
Echinococcus granulosus arachidonate 5 lipoxygenase 0.013 0.192 0.192
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0061 0.0232 0.0232
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.013 0.192 0.192
Brugia malayi notch-like transmembrane receptor 0.0149 0.2391 0.2391
Echinococcus granulosus protein jagged 2 0.0149 0.2391 0.2391
Brugia malayi EGF-like domain containing protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Echinococcus multilocularis notch 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0053 0.0053 0.0053
Schistosoma mansoni hypothetical protein 0.0226 0.425 0.425
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Echinococcus multilocularis protein jagged 1 0.0149 0.2391 0.2391
Loa Loa (eye worm) animal heme peroxidase 0.0463 1 1
Schistosoma mansoni hypothetical protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Schistosoma mansoni peroxidasin 0.0463 1 1
Echinococcus granulosus polycomb protein SCMH1 0.0053 0.0053 0.0053
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0226 0.425 0.5
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0149 0.2391 0.2391
Schistosoma mansoni lipoxygenase 0.013 0.192 0.192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0226 0.425 0.5
Plasmodium vivax multidomain scavenger receptor, putative 0.0066 0.0361 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Brugia malayi Animal haem peroxidase family protein 0.0463 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0226 0.425 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0463 1 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0053 0.0053 0.0053
Echinococcus granulosus neurogenic locus notch protein 0.0149 0.2391 0.2391
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.1998 0.1998
Loa Loa (eye worm) hypothetical protein 0.0149 0.2391 0.2391
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.0053 0.0053

Activities

Activity type Activity value Assay description Source Reference
Anti-Factor Xa activity (binding) = 880 mg Anti-factor Xa activity of the compound was determined by amidolytic method. ChEMBL. No reference
Kd (binding) = 2.8 nM In vitro binding affinity of the compound against antithrombin III (AT III) was determined by fluorescence spectroscopy ChEMBL. No reference

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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