Detailed information for compound 2135087

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.162 | Formula: C20H33BrN2O4
  • H donors: 0 H acceptors: 1 LogP: 4.77 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 0
  • SMILES: CCCCCCCC1OCc2c(CO1)c(OC(=O)N(C)C)c([n+](c2)C)C.[Br-]
  • InChi: InChI=1S/C20H33N2O4.BrH/c1-6-7-8-9-10-11-18-24-13-16-12-22(5)15(2)19(17(16)14-25-18)26-20(23)21(3)4;/h12,18H,6-11,13-14H2,1-5H3;1H/q+1;/p-1
  • InChiKey: DUEKVISQHAGTMD-UHFFFAOYSA-M  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens acetylcholinesterase (Yt blood group) References
Homo sapiens butyrylcholinesterase References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.0164 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0164 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0164 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.0164 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.1 uM Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by spectrophotometric method ChEMBL. 27377327
IC50 (binding) = 8.1 uM Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by spectrophotometric method ChEMBL. 27377327
LD50 (ADMET) = 38 mg kg-1 Acute toxicity in ip dosed mouse measured after 72 hrs ChEMBL. 27377327

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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