Detailed information for compound 308275

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 575.657 | Formula: C29H30FN7O3S
  • H donors: 0 H acceptors: 5 LogP: 3.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)c1ccc2c(c1)n(cc2S(=O)(=O)N1CCN(CC1)Cn1c(C)nc2c1ccnc2)C(=O)N(C)C
  • InChi: 1S/C29H30FN7O3S/c1-20-32-25-17-31-11-10-26(25)37(20)19-34-12-14-35(15-13-34)41(39,40)28-18-36(29(38)33(2)3)27-16-22(6-9-24(27)28)21-4-7-23(30)8-5-21/h4-11,16-18H,12-15,19H2,1-3H3
  • InChiKey: ZUWVHCOUMRXECJ-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 g-protein coupled receptor Platelet activating factor receptor   342 aa 351 aa 22.5 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 321 aa 19.6 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 342 aa 19.6 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 319 aa 21.6 %
Schistosoma mansoni opsin-like receptor Platelet activating factor receptor   342 aa 318 aa 21.7 %
Onchocerca volvulus Cyclin-dependent kinase 20 homolog Platelet activating factor receptor   342 aa 383 aa 23.8 %
Echinococcus granulosus tachykinin peptides receptor 99D Platelet activating factor receptor   342 aa 314 aa 21.3 %
Echinococcus granulosus allatostatin A receptor Platelet activating factor receptor   342 aa 334 aa 22.8 %
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 %
Echinococcus granulosus neuropeptide receptor Platelet activating factor receptor   342 aa 304 aa 23.4 %
Echinococcus granulosus rhodopsin orphan GPCR Platelet activating factor receptor   342 aa 278 aa 16.5 %
Loa Loa (eye worm) hypothetical protein Platelet activating factor receptor   342 aa 355 aa 22.5 %
Echinococcus granulosus g-protein coupled receptor Platelet activating factor receptor   342 aa 352 aa 22.2 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 295 aa 21.7 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 327 aa 21.7 %
Echinococcus multilocularis rhodopsin orphan GPCR Platelet activating factor receptor   342 aa 278 aa 16.5 %
Echinococcus multilocularis allatostatin A receptor Platelet activating factor receptor   342 aa 334 aa 23.4 %
Schistosoma mansoni neuropeptide receptor Platelet activating factor receptor   342 aa 292 aa 20.5 %
Echinococcus multilocularis neuropeptide receptor Platelet activating factor receptor   342 aa 303 aa 23.1 %
Schistosoma mansoni neuropeptide receptor Platelet activating factor receptor   342 aa 338 aa 24.9 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 300 aa 21.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Platelet activating factor receptor   342 aa 340 aa 23.8 %
Schistosoma mansoni neuropeptide F-like receptor Platelet activating factor receptor   342 aa 325 aa 22.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Platelet activating factor receptor   342 aa 344 aa 25.6 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 320 aa 24.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0063 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0063 1 1
Schistosoma mansoni thyroid hormone receptor 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0063 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 1 1
Schistosoma mansoni nuclear hormone receptor 0.0063 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0063 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 1 1
Schistosoma mansoni coup transcription factor 0.0063 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0063 1 1
Brugia malayi nuclear hormone receptor 0.0063 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0063 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0063 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0063 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0063 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0063 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0063 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0063 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0063 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0063 1 1
Schistosoma mansoni thyroid hormone receptor 0.0063 1 1
Brugia malayi nuclear receptor NHR-88 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0063 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0063 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0063 1 1
Echinococcus granulosus FTZ F1 alpha 0.0063 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0063 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0063 1 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0063 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0063 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0063 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0063 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0063 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0063 1 1
Brugia malayi steroid hormone receptor 0.0063 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0063 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0063 1 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0063 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0063 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0063 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0063 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0063 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0063 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0063 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0063 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0063 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 1 1
Onchocerca volvulus 0.0063 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0063 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0063 1 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0063 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0063 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.019 mg kg-1 Ability to block the effect of exogenously administered PAF upon intravenous administration in PAF-induced rat skin permeability assay ChEMBL. 9438024
ED50 (functional) = 0.019 mg kg-1 Ability to block the effect of exogenously administered PAF upon intravenous administration in PAF-induced rat skin permeability assay ChEMBL. 9438024
Ki (binding) = 1.2 nM Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes ChEMBL. 9438024
Ki (binding) = 1.2 nM Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes ChEMBL. 9438024

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.