Detailed information for compound 406593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2248.55 | Formula: C110H146N34O19
  • H donors: 19 H acceptors: 19 LogP: -1.88 Rotable bonds: 78
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCC(=O)NCCCN(CC(=O)NCCCC(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCCC(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCCN(C)C)C)C)C)C)C)C)CC(=O)NCCCC(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCCC(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCCN(C)C)C)C)C)C)C)C
  • InChi: 1S/C110H146N34O19/c1-18-19-27-92(145)111-36-26-41-144(66-97(150)112-32-20-28-93(146)118-68-42-84(136(10)54-68)103(156)126-76-50-88(140(14)62-76)107(160)122-72-46-80(132(6)58-72)99(152)114-34-22-30-95(148)120-70-44-86(138(12)56-70)105(158)128-78-52-90(142(16)64-78)109(162)124-74-48-82(134(8)60-74)101(154)116-37-24-39-130(2)3)67-98(151)113-33-21-29-94(147)119-69-43-85(137(11)55-69)104(157)127-77-51-89(141(15)63-77)108(161)123-73-47-81(133(7)59-73)100(153)115-35-23-31-96(149)121-71-45-87(139(13)57-71)106(159)129-79-53-91(143(17)65-79)110(163)125-75-49-83(135(9)61-75)102(155)117-38-25-40-131(4)5/h42-65H,18-41,66-67H2,1-17H3,(H,111,145)(H,112,150)(H,113,151)(H,114,152)(H,115,153)(H,116,154)(H,117,155)(H,118,146)(H,119,147)(H,120,148)(H,121,149)(H,122,160)(H,123,161)(H,124,162)(H,125,163)(H,126,156)(H,127,157)(H,128,158)(H,129,159)
  • InChiKey: IYOLFZPCOPFVLF-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
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0012 0 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0012 0 0.5
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0012 0 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0159 0.3736 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0012 0 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0159 0.3736 0.5
Echinococcus granulosus nAChR subunit 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0012 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0012 0 0.5
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0012 0 0.5
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0012 0 0.5
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0012 0 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Schistosoma mansoni nAChR subunit 0.0012 0 0.5
Schistosoma mansoni nAChR subunit 0.0012 0 0.5
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0404 1 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0012 0 0.5
Schistosoma mansoni nAChR subunit 0.0012 0 0.5
Schistosoma mansoni nAChR subunit 0.0012 0 0.5
Schistosoma mansoni nAChR subunit 0.0012 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0012 0 0.5
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0012 0 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0012 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0012 0 0.5
Schistosoma mansoni nAChR subunit 0.0012 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0012 0 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0012 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0012 0 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0012 0 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0012 0 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0012 0 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0012 0 0.5
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0159 0.3736 0.5
Onchocerca volvulus Putative nachr subunit 0.0012 0 0.5
Leishmania major malonyl-coa decarboxylase-like protein 0.0159 0.3736 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0012 0 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0012 0 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0012 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0012 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0012 0 0.5
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0404 1 1
Echinococcus multilocularis nAChR subunit 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Schistosoma mansoni nAChR subunit 0.0012 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 4.8 nM Dissociation constant of conjugate ChEMBL. 16005219

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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