Detailed information for compound 216602

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 655.861 | Formula: C38H57NO8
  • H donors: 2 H acceptors: 3 LogP: 3.71 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]([C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@H](O2)CC(N2CCOCC2)/C(=C\[C@@H](C)/C=C/C=C\2/[C@]3([C@H](C(=O)O1)C=C(C)[C@H]([C@H]3OC2)O)O)/C)C
  • InChi: 1S/C38H57NO8/c1-7-24(3)34-25(4)11-12-37(47-34)21-30-19-29(46-37)20-32(39-13-15-43-16-14-39)26(5)17-23(2)9-8-10-28-22-44-35-33(40)27(6)18-31(36(41)45-30)38(28,35)42/h8-10,17-18,23-25,29-35,40,42H,7,11-16,19-22H2,1-6H3/b9-8+,26-17-,28-10+/t23-,24-,25-,29-,30-,31-,32?,33+,34+,35+,37+,38+/m0/s1
  • InChiKey: YVVFQKMHKAYAEB-VOAAMJRGSA-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
Loa Loa (eye worm) hypothetical protein 0.0235 1 1
Plasmodium vivax farnesyltransferase beta subunit, putative 0.012 0.3508 0.438
Trypanosoma cruzi lanosterol synthase, putative 0.0131 0.4163 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0161 0.5854 0.5854
Schistosoma mansoni hypothetical protein 0.0161 0.5854 0.5854
Onchocerca volvulus 0.0073 0.0861 0.0861
Schistosoma mansoni hypothetical protein 0.0161 0.5854 0.5854
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.012 0.3508 0.3508
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.012 0.3508 0.3508
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.021 0.8608 0.8608
Echinococcus granulosus serotonin transporter 0.0235 1 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.012 0.3508 0.3508
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.012 0.3508 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0235 1 1
Loa Loa (eye worm) serotonin transporter b 0.0235 1 1
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.012 0.3508 0.3508
Schistosoma mansoni nAChR subunit 0.0073 0.0861 0.0861
Schistosoma mansoni brg-1 associated factor 0.0161 0.5854 0.5854
Loa Loa (eye worm) brahma associated protein 0.0161 0.5854 0.5854
Trypanosoma brucei lanosterol synthase 0.0131 0.4163 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0073 0.0861 0.0861
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0073 0.0861 0.0861
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0073 0.0861 0.0861
Giardia lamblia Prenyltransferase 0.012 0.3508 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0073 0.0861 0.0861
Trypanosoma brucei protein farnesyltransferase beta subunit 0.012 0.3508 0.8427
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0131 0.4163 0.5
Echinococcus multilocularis serotonin transporter 0.0235 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.021 0.8608 0.8608
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0073 0.0861 0.0861
Treponema pallidum sodium- and chloride- dependent transporter 0.0235 1 0.5
Brugia malayi brahma associated protein 60 kDa 0.0161 0.5854 0.5854
Schistosoma mansoni nAChR subunit 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.021 0.8608 0.8608
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0073 0.0861 0.0861
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0073 0.0861 0.0861
Brugia malayi Cation transporter family protein 0.0073 0.0861 0.0861
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0235 1 1
Echinococcus granulosus nAChR subunit 0.0073 0.0861 0.0861
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.021 0.8608 0.8608
Loa Loa (eye worm) LGC-31 protein 0.0073 0.0861 0.0861
Onchocerca volvulus 0.0073 0.0861 0.0861
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0073 0.0861 0.0861
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0073 0.0861 0.0861
Schistosoma mansoni nAChR subunit 0.0073 0.0861 0.0861
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0073 0.0861 0.0861
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0073 0.0861 0.0861
Schistosoma mansoni nAChR subunit 0.0073 0.0861 0.0861
Brugia malayi Cation transporter family protein 0.0073 0.0861 0.0861
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0161 0.5854 0.5854
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0073 0.0861 0.0861
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Loa Loa (eye worm) ACC-1 protein 0.0073 0.0861 0.0861
Echinococcus granulosus glycine receptor subunit beta 0.0073 0.0861 0.0861
Echinococcus multilocularis glycine receptor subunit beta 0.0073 0.0861 0.0861
Leishmania major lanosterol synthase, putative 0.0099 0.2334 0.6654
Schistosoma mansoni hypothetical protein 0.0161 0.5854 0.5854
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0073 0.0861 0.0861
Echinococcus granulosus glycine receptor subunit alpha 1 0.0073 0.0861 0.0861
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0161 0.5854 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0161 0.5854 0.5854
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0161 0.5854 0.5854
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.021 0.8608 0.8608
Plasmodium vivax hypothetical protein, conserved 0.0161 0.5854 1
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0073 0.0861 0.0861
Echinococcus multilocularis SWI:SNF matrix associated 0.0161 0.5854 0.5854
Plasmodium falciparum protein farnesyltransferase subunit beta 0.012 0.3508 0.5992
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0073 0.0861 0.0861
Loa Loa (eye worm) solute carrier family 6 member 4 0.0235 1 1
Brugia malayi Cation transporter family protein 0.0073 0.0861 0.0861
Onchocerca volvulus 0.0073 0.0861 0.0861
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0073 0.0861 0.0861
Trypanosoma cruzi protein farnesyltransferase, putative 0.012 0.3508 0.8427
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0073 0.0861 0.0861
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0073 0.0861 0.0861
Onchocerca volvulus Putative nachr subunit 0.021 0.8608 0.8608
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0161 0.5854 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0073 0.0861 0.0861
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.021 0.8608 0.8608
Onchocerca volvulus 0.0073 0.0861 0.0861
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.021 0.8608 0.8608
Onchocerca volvulus 0.0073 0.0861 0.0861
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0073 0.0861 0.0861
Chlamydia trachomatis DNA topoisomerase I 0.0161 0.5854 0.5
Loa Loa (eye worm) hypothetical protein 0.0235 1 1
Onchocerca volvulus 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Schistosoma mansoni sodium/chloride dependent transporter 0.0235 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0161 0.5854 0.5854
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Leishmania major farnesyltransferase beta subunit 0.012 0.3508 1
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0073 0.0861 0.0861
Schistosoma mansoni nAChR subunit 0.0073 0.0861 0.0861
Echinococcus granulosus glycine receptor subunit beta 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0235 1 1
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0073 0.0861 0.0861
Onchocerca volvulus 0.0235 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0073 0.0861 0.0861
Chlamydia trachomatis SWIB complex protein 0.0161 0.5854 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0073 0.0861 0.0861
Loa Loa (eye worm) ACC-1 protein 0.0073 0.0861 0.0861
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.021 0.8608 0.8608
Brugia malayi excitatory GABA receptor EXP-1A 0.0073 0.0861 0.0861
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0161 0.5854 1
Echinococcus granulosus SWI:SNF matrix associated 0.0161 0.5854 0.5854
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0073 0.0861 0.0861
Echinococcus granulosus protein farnesyltransferase subunit beta 0.012 0.3508 0.3508
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Schistosoma mansoni nAChR subunit 0.0073 0.0861 0.0861
Schistosoma mansoni nAChR subunit 0.0073 0.0861 0.0861
Trypanosoma cruzi protein farnesyltransferase, putative 0.012 0.3508 0.8427
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.021 0.8608 0.8608
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0073 0.0861 0.0861
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0161 0.5854 1
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0073 0.0861 0.0861
Brugia malayi brahma associated protein 60 kDa 0.0161 0.5854 0.5854
Trypanosoma cruzi lanosterol synthase, putative 0.0131 0.4163 1
Echinococcus multilocularis glycine receptor subunit beta 0.0073 0.0861 0.0861
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0073 0.0861 0.0861
Onchocerca volvulus 0.0161 0.5854 0.5854
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0073 0.0861 0.0861
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0073 0.0861 0.0861
Trichomonas vaginalis conserved hypothetical protein 0.0161 0.5854 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0073 0.0861 0.0861
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0161 0.5854 1
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0073 0.0861 0.0861
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.012 0.3508 0.5992
Echinococcus multilocularis SWI:SNF matrix associated 0.0161 0.5854 0.5854
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0073 0.0861 0.0861
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0073 0.0861 0.0861
Echinococcus multilocularis nAChR subunit 0.0073 0.0861 0.0861
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0073 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0073 0.0861 0.0861

Activities

Activity type Activity value Assay description Source Reference
ED90 (functional) > 2.5 mg kg-1 Antiparasitic activity against sheep parasite Trichostrongylus colubriformis ChEMBL. 2913297
ED90 (functional) = 6.25 p.p.m. Antiparasitic activity against two-spotted spider mite Tetranychus urticae on bean plants ChEMBL. 2913297
Ki (binding) > 100 nM Displacement of ivermectin from avermectin receptor of C. elegans ChEMBL. 2913297

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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