Detailed information for compound 914001

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 995.117 | Formula: C55H66N2O15
  • H donors: 1 H acceptors: 5 LogP: 7.63 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CCN2[C@H]3[C@@]([C@H]([C@]1(O)C(=O)OC)OC(=O)CCCCCCCCC(=O)O[C@@H]1[C@H]3COC(=O)[C@@H]3[C@@H](c3c1cc1OCOc1c3)c1cc(OC)c(c(c1)OC)OC)(CC)C=CC2
  • InChi: 1S/C55H66N2O15/c1-8-53-20-15-22-57-23-21-54(49(53)57)36-19-18-32(63-3)26-37(36)56(2)50(54)55(62,52(61)67-7)51(53)72-43(59)17-14-12-10-9-11-13-16-42(58)71-46-34-28-39-38(69-30-70-39)27-33(34)44(45-35(46)29-68-48(45)60)31-24-40(64-4)47(66-6)41(25-31)65-5/h15,18-20,24-28,35,44-46,49-51,62H,8-14,16-17,21-23,29-30H2,1-7H3/t35-,44+,45-,46-,49-,50+,51+,53+,54+,55-/m0/s1
  • InChiKey: BZYUPXYVAUONAW-GLDQRFPISA-N  

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
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0293 0.0586 0.0586
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0293 0.0586 0.0586
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0293 0.0586 0.0586
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0293 0.0586 0.0586
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.4372 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0135 0.0221 0.0221
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0293 0.0586 0.0586
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.0135 0.0221 0.0221
Entamoeba histolytica hypothetical protein 0.0158 0.0274 0.5
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0293 0.0586 0.0586
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0158 0.0274 0.0274
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0158 0.0274 0.0274
Toxoplasma gondii fructose-bisphospatase II 0.4372 1 1
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Brugia malayi hypothetical protein 0.0135 0.0221 0.0221
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0293 0.0586 0.0586
Brugia malayi Receptor family ligand binding region containing protein 0.0352 0.0722 0.0722
Schistosoma mansoni neurotransmitter gated ion channel 0.0158 0.0274 0.0274
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0293 0.0586 0.0586
Echinococcus multilocularis nAChR subunit 0.0158 0.0274 0.0274
Schistosoma mansoni nAChR subunit 0.0293 0.0586 0.0586
Schistosoma mansoni neurotransmitter gated ion channel 0.0135 0.0221 0.0221
Brugia malayi hypothetical protein 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0293 0.0586 0.0586
Brugia malayi Cation transporter family protein 0.0293 0.0586 0.0586
Echinococcus granulosus nAChR subunit 0.0158 0.0274 0.0274
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.033 0.0671 0.0671
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0293 0.0586 0.0586
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.4372 1 1
Schistosoma mansoni nAChR subunit 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Onchocerca volvulus Putative nachr subunit 0.0293 0.0586 1
Onchocerca volvulus 0.0293 0.0586 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0293 0.0586 0.0586
Echinococcus granulosus glycine receptor subunit alpha 1 0.0293 0.0586 0.0586
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0135 0.0221 0.0221
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0293 0.0586 0.0586
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0293 0.0586 0.0586
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0465 0.0983 0.0983
Onchocerca volvulus 0.0158 0.0274 0.1438
Trypanosoma brucei fructose-1,6-bisphosphatase 0.4372 1 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0274 0.0274
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0293 0.0586 0.0586
Echinococcus multilocularis glycine receptor subunit beta 0.0293 0.0586 0.0586
Brugia malayi Cation transporter family protein 0.0293 0.0586 0.0586
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0158 0.0274 0.0274
Schistosoma mansoni acetylcholine receptor subunit beta 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0158 0.0274 0.0274
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0158 0.0274 0.0274
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0158 0.0274 0.0274
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0135 0.0221 0.0221
Loa Loa (eye worm) LGC-31 protein 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Loa Loa (eye worm) ACC-1 protein 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Brugia malayi hypothetical protein 0.0135 0.0221 0.0221
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0293 0.0586 0.0586
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0293 0.0586 0.0586
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0158 0.0274 0.0274
Onchocerca volvulus 0.0158 0.0274 0.1438
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0158 0.0274 0.0274
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0293 0.0586 0.0586
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0293 0.0586 0.0586
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0293 0.0586 0.0586
Schistosoma mansoni nAChR subunit 0.0293 0.0586 0.0586
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0293 0.0586 0.0586
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0293 0.0586 0.0586
Onchocerca volvulus 0.0293 0.0586 1
Onchocerca volvulus 0.0293 0.0586 1
Schistosoma mansoni nAChR subunit 0.0293 0.0586 0.0586
Leishmania major 0.4372 1 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0158 0.0274 0.0274
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0293 0.0586 0.0586
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0293 0.0586 0.0586
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0352 0.0722 0.0722
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.0135 0.0221 0.0221
Brugia malayi hypothetical protein 0.0135 0.0221 0.0221
Schistosoma mansoni neurotransmitter gated ion channel 0.0135 0.0221 0.0221
Onchocerca volvulus 0.0293 0.0586 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0274 0.0274
Echinococcus multilocularis nAChR subunit 0.0293 0.0586 0.0586
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.0135 0.0221 0.0221
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0293 0.0586 0.0586
Echinococcus granulosus nAChR subunit 0.0293 0.0586 0.0586
Loa Loa (eye worm) ACC-1 protein 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0293 0.0586 0.0586
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0293 0.0586 0.0586
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0293 0.0586 0.0586
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0293 0.0586 0.0586
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Schistosoma mansoni fructose-16-bisphosphatase-related 0.4372 1 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0293 0.0586 0.0586
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0293 0.0586 0.0586
Schistosoma mansoni nAChR subunit 0.0135 0.0221 0.0221
Brugia malayi hypothetical protein 0.0135 0.0221 0.0221
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.4372 1 1
Schistosoma mansoni acetylcholine receptor-related 0.0135 0.0221 0.0221
Schistosoma mansoni nAChR subunit 0.0293 0.0586 0.0586
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0293 0.0586 0.0586
Onchocerca volvulus 0.0293 0.0586 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0293 0.0586 0.0586
Schistosoma mansoni nAChR subunit 0.0135 0.0221 0.0221
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0158 0.0274 0.0274
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0293 0.0586 0.0586
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Loa Loa (eye worm) GABA receptor subunit 0.0158 0.0274 0.0274
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0293 0.0586 0.0586
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0158 0.0274 0.0274
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0293 0.0586 0.0586
Loa Loa (eye worm) acetylcholine receptor protein 0.0135 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Schistosoma mansoni nAChR subunit 0.0293 0.0586 0.0586
Brugia malayi excitatory GABA receptor EXP-1A 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0293 0.0586 0.0586
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.4372 1 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0274 0.0274
Loa Loa (eye worm) hypothetical protein 0.0135 0.0221 0.0221
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0135 0.0221 0.0221
Echinococcus granulosus glycine receptor subunit beta 0.0293 0.0586 0.0586
Onchocerca volvulus 0.0293 0.0586 1
Loa Loa (eye worm) hypothetical protein 0.0465 0.0983 0.0983
Echinococcus multilocularis glycine receptor subunit beta 0.0293 0.0586 0.0586
Echinococcus granulosus fructose 16 bisphosphatase 1 0.4372 1 1
Brugia malayi Cation transporter family protein 0.0293 0.0586 0.0586
Echinococcus granulosus glycine receptor subunit alpha 1 0.0293 0.0586 0.0586
Schistosoma mansoni nAChR subunit 0.0293 0.0586 0.0586
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0293 0.0586 0.0586
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0293 0.0586 0.0586
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0293 0.0586 0.0586
Echinococcus granulosus glycine receptor subunit beta 0.0293 0.0586 0.0586
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0293 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.0293 0.0586 0.0586

Activities

No activities found for this compound.

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

No literature references available for this target.

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