Detailed information for compound 1842678

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.439 | Formula: C23H28N2O4Se
  • H donors: 0 H acceptors: 2 LogP: 3.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)C(=O)N([Se]2=O)CCC1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C23H28N2O4Se/c1-28-20-14-19-22(15-21(20)29-2)30(27)25(23(19)26)13-10-17-8-11-24(12-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17H,8-13,16H2,1-2H3
  • InChiKey: ISDBEASSBDUORE-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Electrophorus electricus Acetylcholinesterase Starlite/ChEMBL References
Equus caballus Cholinesterase Starlite/ChEMBL References
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A 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
Echinococcus granulosus acetylcholinesterase 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
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
Loa Loa (eye worm) carboxylesterase 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
Echinococcus granulosus carboxylesterase 5A 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
Loa Loa (eye worm) acetylcholinesterase 1 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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative 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 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0352 0.2536 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0352 0.2536 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0352 0.2536 0.1741
Echinococcus granulosus acetylcholinesterase 0.0246 0.1145 0.0144
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0352 0.2536 0.5
Brugia malayi Carboxylesterase family protein 0.0246 0.1145 0.0151
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0352 0.2536 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0925 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0158 0 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0352 0.2536 0.1571
Loa Loa (eye worm) hypothetical protein 0.0246 0.1145 0.0151
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0352 0.2536 0.1571
Brugia malayi Carboxylesterase family protein 0.0246 0.1145 0.0151
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0352 0.2536 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0352 0.2536 0.1692
Trypanosoma brucei acetyl-CoA carboxylase 0.0925 1 1
Chlamydia trachomatis biotin carboxylase 0.032 0.2114 0.5
Echinococcus multilocularis acetylcholinesterase 0.0246 0.1145 0.0144
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0352 0.2536 0.5
Echinococcus granulosus carboxylesterase 5A 0.0246 0.1145 0.0144
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0158 0 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0892 0.9578 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0246 0.1145 0.0151
Leishmania major acetyl-CoA carboxylase, putative 0.0925 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0352 0.2536 0.1741
Echinococcus multilocularis carboxylesterase 5A 0.0246 0.1145 0.0144
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0925 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0925 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0352 0.2536 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.0925 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.0892 0.9578 1
Loa Loa (eye worm) hypothetical protein 0.0246 0.1145 0.0151
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0669 0.6669 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0352 0.2536 0.5
Schistosoma mansoni pyruvate carboxylase 0.0352 0.2536 0.1571
Loa Loa (eye worm) carboxylesterase 0.0246 0.1145 0.0151
Echinococcus granulosus acetylcholinesterase 0.0246 0.1145 0.0144
Trypanosoma cruzi acetyl-CoA carboxylase 0.0573 0.5408 1
Echinococcus multilocularis acetylcholinesterase 0.0246 0.1145 0.0144
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0352 0.2536 0.1692
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0669 0.6669 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.043 uM Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method ChEMBL. 24160297
IC50 (binding) = 0.163 uM Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method ChEMBL. 24160297
IC50 (binding) = 1.362 uM Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method ChEMBL. 24160297
Inhibition (binding) Inhibition of human recombinant AChE-induced amyloid beta (1 to 40) aggregation at 100 uM after 48 hrs by thioflavin T fluorescence assay relative to control ChEMBL. 24160297

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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