Detailed information for compound 252957

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 795.926 | Formula: C37H50FN11O6S
  • H donors: 8 H acceptors: 5 LogP: 2.28 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(CC(C(=O)NC(C(=O)N)CCCN=C(N)N)NC(=O)C(Cc1ccc(cc1)NC(=N)N)NC(=O)C(N(C(=O)C)Oc1cccs1)Cc1ccc(cc1)F)C
  • InChi: 1S/C37H50FN11O6S/c1-21(2)18-28(33(52)46-27(32(39)51)6-4-16-44-36(40)41)47-34(53)29(19-23-10-14-26(15-11-23)45-37(42)43)48-35(54)30(20-24-8-12-25(38)13-9-24)49(22(3)50)55-31-7-5-17-56-31/h5,7-15,17,21,27-30H,4,6,16,18-20H2,1-3H3,(H2,39,51)(H,46,52)(H,47,53)(H,48,54)(H4,40,41,44)(H4,42,43,45)
  • InChiKey: GYDHYGRSZZJLJT-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 granulosus G protein coupled receptor 139 0.0144 0 0.5
Schistosoma mansoni hypothetical protein 0.0144 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0144 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0144 0 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0144 0 0.5
Echinococcus granulosus somatostatin receptor 0.0144 0 0.5
Schistosoma mansoni amine GPCR 0.0144 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0144 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0144 0 0.5
Schistosoma mansoni amine GPCR 0.0144 0 0.5
Onchocerca volvulus 0.0156 1 1
Schistosoma mansoni biogenic amine receptor 0.0144 0 0.5
Schistosoma mansoni opsin-like receptor 0.0144 0 0.5
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0144 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0144 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0144 0 0.5
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0144 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0144 0 0.5
Onchocerca volvulus 0.0156 1 1
Echinococcus granulosus peptide allatostatin:somatostatin 0.0144 0 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0144 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0144 0 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0144 0 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0144 0 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0144 0 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.0144 0 0.5
Schistosoma mansoni hypothetical protein 0.0144 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0144 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0144 0 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0144 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0144 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0144 0 0.5
Echinococcus granulosus fmrfamide receptor 0.0144 0 0.5
Schistosoma mansoni hypothetical protein 0.0144 0 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0144 0 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0144 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0144 0 0.5
Echinococcus granulosus serotonin receptor 0.0144 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0144 0 0.5
Schistosoma mansoni amine GPCR 0.0144 0 0.5
Echinococcus multilocularis sex peptide receptor 0.0144 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0144 0 0.5
Echinococcus multilocularis allatostatin A receptor 0.0144 0 0.5
Onchocerca volvulus 0.0156 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0144 0 0.5
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0144 0 0.5
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0144 0 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0144 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0144 0 0.5
Echinococcus granulosus g-protein coupled receptor 0.0144 0 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0144 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0144 0 0.5
Schistosoma mansoni amine GPCR 0.0144 0 0.5
Schistosoma mansoni adenoreceptor 0.0144 0 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0144 0 0.5
Echinococcus granulosus hypothetical protein 0.0144 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0144 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0144 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0144 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0144 0 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0144 0 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0144 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0144 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0144 0 0.5
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0144 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0144 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0144 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0144 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0144 0 0.5
Echinococcus multilocularis orexin receptor type 2 0.0144 0 0.5
Schistosoma mansoni histamine h1 receptor 0.0144 0 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0144 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0144 0 0.5
Echinococcus granulosus neuropeptide s receptor 0.0144 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0144 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0144 0 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0144 0 0.5
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0144 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0144 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0144 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0144 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0144 0 0.5
Schistosoma mansoni growth hormone secretagogue receptor 0.0144 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0144 0 0.5
Echinococcus granulosus allatostatin A receptor 0.0144 0 0.5
Schistosoma mansoni myosin xvIII 0.0144 0 0.5
Schistosoma mansoni hypothetical protein 0.0144 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0144 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0144 0 0.5
Echinococcus multilocularis G-protein coupled receptor, putative 0.0144 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0144 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0144 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0144 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0144 0 0.5
Echinococcus granulosus sex peptide receptor 0.0144 0 0.5
Echinococcus multilocularis serotonin receptor 0.0144 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0144 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0144 0 0.5
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0144 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0144 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0144 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0144 0 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0144 0 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0144 0 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.0144 0 0.5
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0156 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0144 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0144 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0144 0 0.5
Onchocerca volvulus 0.0156 1 1
Echinococcus multilocularis neuropeptide receptor 0.0144 0 0.5
Echinococcus multilocularis serotonin receptor 0.0144 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0144 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0144 0 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0144 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0144 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0144 0 0.5
Echinococcus multilocularis somatostatin receptor 0.0144 0 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0144 0 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.0144 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0144 0 0.5
Echinococcus multilocularis g-protein coupled receptor 0.0144 0 0.5
Schistosoma mansoni amine GPCR 0.0144 0 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0144 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0144 0 0.5
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0144 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0144 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0144 0 0.5
Onchocerca volvulus 0.0156 1 1
Echinococcus multilocularis dro:myosuppressin receptor 0.0144 0 0.5
Schistosoma mansoni opsin-like receptor 0.0144 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0144 0 0.5
Onchocerca volvulus 0.0156 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.0144 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0144 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0144 0 0.5
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0144 0 0.5
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0144 0 0.5
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0156 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0144 0 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0144 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0144 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0144 0 0.5
Echinococcus granulosus 7tm_1 domain containing protein 0.0144 0 0.5
Schistosoma mansoni opsin-like receptor 0.0144 0 0.5
Onchocerca volvulus 0.0156 1 1
Onchocerca volvulus 0.0156 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0144 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0144 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0144 0 0.5
Echinococcus granulosus orexin receptor type 2 0.0144 0 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0156 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0144 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.22 uM Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay ChEMBL. 8960546
IC50 (functional) = 47 uM Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50% ChEMBL. 8960546

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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