Detailed information for compound 270146

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 713.772 | Formula: C32H64IN3O6
  • H donors: 1 H acceptors: 3 LogP: 9.65 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(C(=O)C)CCC[N+](C)(C)C)OC.[I-]
  • InChi: 1S/C32H63N3O6.HI/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-31(37)40-27-30(39-6)28-41-32(38)34(29(2)36)25-23-26-35(3,4)5;/h30H,7-28H2,1-6H3;1H
  • InChiKey: KSTGRYMABHIFHW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Platelet activating factor receptor Starlite/ChEMBL 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
Echinococcus multilocularis neuropeptide receptor Platelet activating factor receptor   342 aa 303 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Platelet activating factor receptor   342 aa 340 aa 23.8 %
Onchocerca volvulus Cyclin-dependent kinase 20 homolog Platelet activating factor receptor   342 aa 383 aa 23.8 %
Echinococcus granulosus allatostatin A receptor Platelet activating factor receptor   342 aa 334 aa 22.8 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 320 aa 24.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Platelet activating factor receptor   342 aa 283 aa 20.5 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 394 aa 20.3 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 319 aa 21.6 %
Loa Loa (eye worm) hypothetical protein Platelet activating factor receptor   342 aa 355 aa 22.5 %
Schistosoma mansoni neuropeptide receptor Platelet activating factor receptor   342 aa 292 aa 20.5 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 300 aa 21.0 %
Echinococcus granulosus neuropeptide receptor Platelet activating factor receptor   342 aa 304 aa 23.4 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 327 aa 21.7 %
Schistosoma mansoni neuropeptide receptor Platelet activating factor receptor   342 aa 338 aa 24.9 %
Schistosoma mansoni opsin-like receptor Platelet activating factor receptor   342 aa 318 aa 21.7 %
Schistosoma mansoni neuropeptide F-like receptor Platelet activating factor receptor   342 aa 325 aa 22.2 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 321 aa 19.6 %
Echinococcus granulosus tachykinin peptides receptor 99D Platelet activating factor receptor   342 aa 314 aa 21.3 %
Echinococcus multilocularis rhodopsin orphan GPCR Platelet activating factor receptor   342 aa 278 aa 16.5 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 342 aa 19.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Platelet activating factor receptor   342 aa 344 aa 25.6 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 295 aa 21.7 %
Echinococcus multilocularis g-protein coupled receptor Platelet activating factor receptor   342 aa 351 aa 22.5 %
Echinococcus granulosus rhodopsin orphan GPCR Platelet activating factor receptor   342 aa 278 aa 16.5 %
Echinococcus granulosus g-protein coupled receptor Platelet activating factor receptor   342 aa 352 aa 22.2 %
Echinococcus multilocularis allatostatin A receptor Platelet activating factor receptor   342 aa 334 aa 23.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni egf-like domain protein 0.0639 0.1882 0.1675
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.1179 0.4682 0.3135
Toxoplasma gondii calcium binding egf domain-containing protein 0.0711 0.2253 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0395 0.0614 0.2333
Toxoplasma gondii calcium binding egf domain-containing protein 0.0711 0.2253 0.5
Onchocerca volvulus 0.046 0.0951 0.414
Loa Loa (eye worm) matrixin family protein 0.0719 0.2297 0.2297
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0395 0.0614 0.5
Onchocerca volvulus 0.0324 0.0248 0.1079
Brugia malayi Matrixin family protein 0.0324 0.0248 0.0941
Loa Loa (eye worm) hypothetical protein 0.0639 0.1882 0.1882
Mycobacterium ulcerans hydrolase 0.0395 0.0614 0.5
Brugia malayi Matrixin family protein 0.0784 0.2633 1
Brugia malayi Hemopexin family protein 0.046 0.0951 0.3611
Brugia malayi Matrixin family protein 0.0324 0.0248 0.0941
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0711 0.2253 0.2253
Loa Loa (eye worm) AStacin protease 0.1378 0.5714 0.5714
Onchocerca volvulus Matrilysin homolog 0.0324 0.0248 0.1079
Loa Loa (eye worm) matrix metalloproteinase 0.0324 0.0248 0.0248
Brugia malayi Fibulin-1 precursor 0.0711 0.2253 0.8557
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0639 0.1882 0.1882
Onchocerca volvulus Matrix metalloproteinase homolog 0.0719 0.2297 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0395 0.0614 0.5
Loa Loa (eye worm) hypothetical protein 0.0324 0.0248 0.0248
Echinococcus multilocularis Tolloid protein 1 0.2205 1 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0639 0.1882 0.7146
Schistosoma mansoni hypothetical protein 0.046 0.0951 0.0721
Loa Loa (eye worm) hypothetical protein 0.0639 0.1882 0.1882
Brugia malayi Matrixin family protein 0.0324 0.0248 0.0941
Loa Loa (eye worm) hypothetical protein 0.0324 0.0248 0.0248
Loa Loa (eye worm) bone morphogenetic protein 1b 0.2205 1 1
Onchocerca volvulus Arrow homolog 0.0639 0.1882 0.8192
Loa Loa (eye worm) hypothetical protein 0.0324 0.0248 0.0248
Loa Loa (eye worm) hypothetical protein 0.2115 0.9535 0.9535
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1179 0.4682 0.3135
Loa Loa (eye worm) hypothetical protein 0.0898 0.3223 0.3223
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.2205 1 1
Onchocerca volvulus Matrilysin homolog 0.0719 0.2297 1
Brugia malayi Calcium binding EGF domain containing protein 0.0711 0.2253 0.8557
Loa Loa (eye worm) matrixin family protein 0.0784 0.2633 0.2633
Brugia malayi Matrixin family protein 0.0324 0.0248 0.0941
Loa Loa (eye worm) hypothetical protein 0.0395 0.0614 0.0614
Loa Loa (eye worm) hypothetical protein 0.0711 0.2253 0.2253

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8.5 uM Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF) ChEMBL. 2909744
IC50 (functional) = 8.5 uM Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF) ChEMBL. 2909744

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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