Detailed information for compound 105456

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.774 | Formula: C32H43NO4Si
  • H donors: 0 H acceptors: 2 LogP: 7.39 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C1CC[C@@H]2N(C1=O)[C@@]1(CCC[C@@H]1CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)CCC2
  • InChi: 1S/C32H43NO4Si/c1-31(2,3)38(26-15-7-5-8-16-26,27-17-9-6-10-18-27)37-23-24-13-11-21-32(24)22-12-14-25-19-20-28(30(35)36-4)29(34)33(25)32/h5-10,15-18,24-25,28H,11-14,19-23H2,1-4H3/t24-,25-,28?,32+/m1/s1
  • InChiKey: ZNCLZESKAPDVSI-APCIDHLQSA-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
Mycobacterium tuberculosis Diaminopimelate decarboxylase LysA (DAP decarboxylase) 0.0044 0.1225 0.5
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0146 1 1
Trichomonas vaginalis pyridoxal-dependent decarboxylase, putative 0.0044 0.1225 0.5
Trypanosoma cruzi C-14 sterol reductase, putative 0.0097 0.574 0.4852
Loa Loa (eye worm) hypothetical protein 0.005 0.1723 0.2897
Echinococcus multilocularis lamin b receptor 0.0097 0.574 1
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0044 0.1225 0.5
Trypanosoma cruzi Emopamil binding protein, putative 0.0146 1 1
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.007 0.3463 0.5
Giardia lamblia Ornithine decarboxylase 0.0044 0.1225 0.5
Trichomonas vaginalis ornithine decarboxylase, putative 0.0044 0.1225 0.5
Trypanosoma cruzi Emopamil binding protein, putative 0.0146 1 1
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0044 0.1225 0.5
Leishmania major C-14 sterol reductase, putative 0.0097 0.574 0.5145
Loa Loa (eye worm) hypothetical protein 0.0099 0.5948 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.474 0.7969
Brugia malayi Cation transporter family protein 0.0099 0.5948 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.5948 1
Onchocerca volvulus 0.0099 0.5948 0.5948
Toxoplasma gondii diaminopimelate decarboxylase 0.0044 0.1225 0.5
Trypanosoma brucei C-14 sterol reductase, putative 0.0097 0.574 0.5145
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0146 1 1
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0146 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0099 0.5948 1
Onchocerca volvulus 0.0146 1 1
Onchocerca volvulus 0.0099 0.5948 0.5948
Trichomonas vaginalis ornithine decarboxylase, putative 0.0044 0.1225 0.5
Loa Loa (eye worm) pyridoxal-dependent decarboxylase 0.0044 0.1225 0.2059
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.007 0.3463 0.5
Trypanosoma brucei Emopamil binding protein, putative 0.0146 1 1
Echinococcus granulosus lamin b receptor 0.0097 0.574 1
Mycobacterium ulcerans diaminopimelate decarboxylase LysA 0.0044 0.1225 0.5
Onchocerca volvulus 0.0099 0.5948 0.5948
Leishmania major sterol C-24 reductase, putative 0.005 0.1723 0.0568
Brugia malayi Pyridoxal-dependent decarboxylase, pyridoxal binding domain containing protein 0.0044 0.1225 0.2059
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0099 0.5948 1
Schistosoma mansoni Lamin B receptor (ERG24) 0.0097 0.574 0.9649
Entamoeba histolytica ornithine decarboxylase, putative 0.0044 0.1225 0.5
Trypanosoma cruzi C-14 sterol reductase, putative 0.0097 0.574 0.4852
Onchocerca volvulus 0.0044 0.1225 0.1225

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM Cytotoxicity towards the acute monocytic leukemia cell line (THP-1) ChEMBL. 12127506
IC50 (functional) > 100 uM Cytotoxicity towards the acute monocytic leukemia cell line (THP-1) ChEMBL. 12127506

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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