Detailed information for compound 256369

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 908.157 | Formula: C38H59N8O12SSi2
  • H donors: 2 H acceptors: 7 LogP: 3.35 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: [NH-]=[N+]=NC1CC(OC1CO)n1cc(C)c(=O)n(c1=O)CC#CCn1c(=O)c(C)cn(c1=O)C1OC(C2(C1O[Si](C(C)(C)C)(C)C)OS(=O)(=O)C=C2N)CO[Si](C(C)(C)C)(C)C
  • InChi: 1S/C38H58N8O12SSi2/c1-23-18-45(29-17-25(41-42-40)26(20-47)55-29)34(50)43(31(23)48)15-13-14-16-44-32(49)24(2)19-46(35(44)51)33-30(57-61(11,12)37(6,7)8)38(27(39)22-59(52,53)58-38)28(56-33)21-54-60(9,10)36(3,4)5/h18-19,22,25-26,28-30,33,47H,15-17,20-21,39H2,1-12H3
  • InChiKey: PUZDXYNFPNBNRF-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 conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0634 0.0531
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.4393 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Echinococcus multilocularis lamin dm0 0.0026 0.3292 0.6573
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0939 0.0754
Trichomonas vaginalis helicase, putative 0.0008 0.0525 1
Echinococcus multilocularis cpg binding protein 0.0035 0.4678 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 1
Echinococcus granulosus cpg binding protein 0.0035 0.4678 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.3292 0.6813
Echinococcus granulosus lamin dm0 0.0026 0.3292 0.6573
Loa Loa (eye worm) intermediate filament protein 0.0026 0.3292 0.6813
Loa Loa (eye worm) hypothetical protein 0.0013 0.1274 0.097
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.1482 0.157
Schistosoma mansoni intermediate filament proteins 0.0026 0.3292 0.3218
Schistosoma mansoni cpg binding protein 0.0035 0.4678 0.4619
Echinococcus multilocularis lamin 0.0026 0.3292 0.6573
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Schistosoma mansoni cpg binding protein 0.0035 0.4678 0.4619
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.1482 0.1618
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 1
Onchocerca volvulus 0.0033 0.4393 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0939 0.0754
Schistosoma mansoni lamin 0.0026 0.3292 0.3218
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Echinococcus granulosus lamin 0.0026 0.3292 0.6573
Echinococcus granulosus intermediate filament protein 0.0026 0.3292 0.6573
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.3292 0.6831
Loa Loa (eye worm) hypothetical protein 0.0026 0.3221 0.6607
Loa Loa (eye worm) hypothetical protein 0.0012 0.1203 0.0764
Brugia malayi intermediate filament protein 0.0026 0.3292 0.6831
Loa Loa (eye worm) hypothetical protein 0.0026 0.3292 0.6813
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Schistosoma mansoni lamin 0.0026 0.3292 0.3218
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.1203 0.0764
Schistosoma mansoni cpg binding protein 0.0033 0.4393 0.4331
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.8867 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Brugia malayi CXXC zinc finger family protein 0.0033 0.4393 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.1274 0.1583
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Echinococcus multilocularis musashi 0.0026 0.3292 0.6573
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.1274 0.1583

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 106 uM Cytostatic concentration against MT-4 cell ChEMBL. 10602704
CC50 (functional) > 250 uM Cytostatic concentration against CEM cell ChEMBL. 10602704
EC50 (functional) = 0.23 uM Inhibition of HIV-1 induced cytopathicity against CEM cell ChEMBL. 10602704
EC50 (functional) = 1 uM Inhibition of HIV-1 induced cytopathicity against MT-4 cell ChEMBL. 10602704
EC50 (functional) > 50 uM Inhibition of HIV-2 induced cytopathicity against CEM cell ChEMBL. 10602704
EC50 (functional) > 250 uM Inhibition of HIV-2 induced cytopathicity against MT-4 cell ChEMBL. 10602704

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.