Detailed information for compound 1767642

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.506 | Formula: C29H28BrNO4S
  • H donors: 0 H acceptors: 0 LogP: 7.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1OCCSc1ccccc1CC)c[n+]1c(c2)c2cc3OCOc3cc2CC1.[Br-]
  • InChi: 1S/C29H28NO4S.BrH/c1-3-19-6-4-5-7-28(19)35-13-12-32-29-23-17-30-11-10-21-15-26-27(34-18-33-26)16-22(21)24(30)14-20(23)8-9-25(29)31-2;/h4-9,14-17H,3,10-13,18H2,1-2H3;1H/q+1;/p-1
  • InChiKey: PDFKKEWEBKOEBU-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
Equus caballus Cholinesterase Starlite/ChEMBL References
Electrophorus electricus Acetylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A 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) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase 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
Brugia malayi Carboxylesterase family protein 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
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis glutamate symporter 0.1783 1 1
Echinococcus granulosus neutral amino acid transporter 0.1783 1 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.1783 1 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.1783 1 1
Echinococcus granulosus neutral amino acid transporter A 0.1783 1 0.5
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.1783 1 1
Echinococcus multilocularis Excitatory amino acid transporter 0.1783 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.1783 1 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.1783 1 0.5
Echinococcus multilocularis Excitatory amino acid transporter 0.1783 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.1783 1 1
Onchocerca volvulus Excitatory amino acid transporter homolog 0.1783 1 0.5
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.1783 1 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.1783 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.1783 1 0.5
Treponema pallidum glutamate/aspartate transporter 0.079 0 0.5
Echinococcus granulosus sodium:dicarboxylate symporter 0.1783 1 0.5
Treponema pallidum glutamate transporter 0.079 0 0.5
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.1783 1 1
Echinococcus granulosus neutral amino acid transporter A 0.1783 1 0.5
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.1783 1 0.5
Echinococcus multilocularis excitatory amino acid transporter 2 0.1783 1 1
Loa Loa (eye worm) excitatory amino acid transporter 0.1783 1 0.5
Echinococcus granulosus excitatory amino acid transporter 3 0.1783 1 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.1783 1 0.5
Echinococcus multilocularis excitatory amino acid transporter 2 0.1783 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.1783 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.083 uM Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method ChEMBL. 23932451
IC50 (binding) = 1.713 uM Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method ChEMBL. 23932451
Inhibition (binding) = 74.8 % Inhibition of amyloid beta (1-42) (unknown origin) aggregation at 20 uM after 48 hrs by thioflavin-T based fluorimetric assay relative to control ChEMBL. 23932451

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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