Detailed information for compound 185118

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 751.8 | Formula: C33H58IN3O6S
  • H donors: 1 H acceptors: 4 LogP: 9.76 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCCCNC(=O)OCC[S+](CCOC(=O)N(C(=O)C)Cc1cccc[n+]1CC)[O-].[I-]
  • InChi: 1S/C33H57N3O6S.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-34-32(38)41-25-27-43(40)28-26-42-33(39)36(30(3)37)29-31-22-19-21-24-35(31)5-2;/h19,21-22,24H,4-18,20,23,25-29H2,1-3H3;1H
  • InChiKey: LIMYEDLKHNVXAD-UHFFFAOYSA-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
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0207 0.4006 0.3881
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0407 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.008 0.0204 0.0784
Brugia malayi prolyl oligopeptidase family protein 0.0207 0.4006 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0207 0.4006 0.3881
Toxoplasma gondii prolyl endopeptidase 0.016 0.2607 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.016 0.2607 0.2453
Echinococcus granulosus prolyl endopeptidase 0.016 0.2607 0.2453
Brugia malayi prolyl oligopeptidase family protein 0.016 0.2607 0.632
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.013 0.1699 1
Trypanosoma cruzi prolyl endopeptidase 0.016 0.2607 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.016 0.2607 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0207 0.4006 0.3881
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0073 0 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0207 0.4006 1
Echinococcus multilocularis prolyl endopeptidase 0.016 0.2607 0.2453
Trypanosoma brucei prolyl endopeptidase 0.016 0.2607 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.008 0.0204 0.0784
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.008 0.0204 0.0784
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.016 0.2607 0.2453
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0407 1 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0207 0.4006 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0073 0 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.008 0.0204 0.0784
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.008 0.0204 0.0784

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.027 uM In vitro inhibition of platelet aggregation (rabbit) induced by PAF ChEMBL. 1956051
ID50 (functional) = 0.025 mg kg-1 In vivo inhibition of PAF induced hypotension in rats after intravenous administration. ChEMBL. 1956051

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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