Detailed information for compound 271124

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 850.979 | Formula: C38H58N8O12S
  • H donors: 13 H acceptors: 7 LogP: -4.37 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCC1OC(OC2C(CSCCNc3c4ccccc4nc4c3cccc4)OC(C2O)OC2C(O)C(N)CC(C2OC2OC(CN)C(C(C2N)O)O)N)C(C(C1O)O)N
  • InChi: 1S/C38H58N8O12S/c39-12-21-28(48)30(50)24(43)36(53-21)56-33-18(42)11-17(41)27(47)35(33)58-38-32(52)34(57-37-25(44)31(51)29(49)22(13-40)54-37)23(55-38)14-59-10-9-45-26-15-5-1-3-7-19(15)46-20-8-4-2-6-16(20)26/h1-8,17-18,21-25,27-38,47-52H,9-14,39-44H2,(H,45,46)
  • InChiKey: IKIPSKJKPMQZMY-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 0.0041 0.0044 0.0044
Brugia malayi Cation transporter family protein 0.0041 0.0044 0.0044
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0041 0.0044 0.0044
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0041 0.0044 0.0044
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0041 0.0044 1
Onchocerca volvulus Putative nachr subunit 0.0041 0.0044 1
Loa Loa (eye worm) ACC-1 protein 0.0041 0.0044 0.0044
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0041 0.0044 1
Echinococcus granulosus nAChR subunit 0.0041 0.0044 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0041 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0041 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0041 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0041 0.0044 1
Onchocerca volvulus 0.0041 0.0044 1
Onchocerca volvulus 0.0041 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0041 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.4335 1 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0041 0.0044 0.0044
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0041 0.0044 1
Echinococcus multilocularis glycine receptor subunit beta 0.0041 0.0044 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0041 0.0044 0.0044
Echinococcus granulosus glycine receptor subunit alpha 1 0.0041 0.0044 1
Onchocerca volvulus 0.0041 0.0044 1
Toxoplasma gondii hypothetical protein 0.0048 0.006 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0041 0.0044 0.0044
Leishmania major mitochondrial DNA polymerase beta 0.0297 0.0638 0.1002
Onchocerca volvulus 0.0041 0.0044 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0041 0.0044 0.0044
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0041 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0297 0.0638 0.1537
Loa Loa (eye worm) LGC-31 protein 0.0041 0.0044 0.0044
Onchocerca volvulus 0.0041 0.0044 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0041 0.0044 1
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0041 0.0044 1
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0041 0.0044 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0041 0.0044 1
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0041 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Mycobacterium ulcerans hypothetical protein 0.0157 0.0312 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0041 0.0044 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0157 0.0312 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0041 0.0044 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0041 0.0044 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0041 0.0044 1
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0041 0.0044 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0041 0.0044 0.0044
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0041 0.0044 0.0044
Schistosoma mansoni nAChR subunit 0.0041 0.0044 1
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0041 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Leishmania major malonyl-coa decarboxylase-like protein 0.1703 0.3898 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0067 0.0055
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1703 0.3898 1
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0041 0.0044 0.0044
Brugia malayi Cation transporter family protein 0.0041 0.0044 0.0044
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0041 0.0044 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.0275 0.0595
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0041 0.0044 0.0044
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0041 0.0044 1
Schistosoma mansoni nAChR subunit 0.0041 0.0044 1
Schistosoma mansoni nAChR subunit 0.0041 0.0044 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0041 0.0044 0.0044
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0297 0.0638 0.1537
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0041 0.0044 0.0044
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0041 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Echinococcus multilocularis nAChR subunit 0.0041 0.0044 1
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0041 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Echinococcus granulosus glycine receptor subunit beta 0.0041 0.0044 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0041 0.0044 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0041 0.0044 1
Entamoeba histolytica hypothetical protein 0.0022 0 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0141 0.0275 0.0595
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0041 0.0044 0.0044
Schistosoma mansoni nAChR subunit 0.0041 0.0044 1
Onchocerca volvulus 0.0041 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Schistosoma mansoni nAChR subunit 0.0041 0.0044 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1703 0.3898 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0041 0.0044 0.0044
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0041 0.0044 0.0044
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1703 0.3898 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0297 0.0638 0.1537
Brugia malayi Cation transporter family protein 0.0041 0.0044 0.0044
Loa Loa (eye worm) ACC-1 protein 0.0041 0.0044 0.0044
Echinococcus multilocularis glycine receptor subunit beta 0.0041 0.0044 1
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0041 0.0044 1
Schistosoma mansoni nAChR subunit 0.0041 0.0044 1
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0041 0.0044 1
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0041 0.0044 1
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0041 0.0044 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0041 0.0044 0.0044
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.4335 1 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0041 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Schistosoma mansoni nAChR subunit 0.0041 0.0044 1
Brugia malayi excitatory GABA receptor EXP-1A 0.0041 0.0044 0.0044
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0041 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0041 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0044 0.0044

Activities

Activity type Activity value Assay description Source Reference
K (functional) = 16000 M-1 Binding to 176-mer RNA from the packaging region of HIV-1 (LAI) and value of binding constant K is determined ChEMBL. 11844684

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.