Detailed information for compound 1563670

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 630.528 | Formula: C33H32BrN3O5
  • H donors: 2 H acceptors: 1 LogP: 6.28 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1OCCC(=O)NCCc1c[nH]c3c1cc(C)cc3)c[n+]1c(c2)c2cc3OCOc3cc2CC1.[Br-]
  • InChi: 1S/C33H31N3O5.BrH/c1-20-3-5-27-24(13-20)23(17-35-27)7-10-34-32(37)9-12-39-33-26-18-36-11-8-22-15-30-31(41-19-40-30)16-25(22)28(36)14-21(26)4-6-29(33)38-2;/h3-6,13-18,35H,7-12,19H2,1-2H3;1H
  • InChiKey: YAKZEJWTGDPQHB-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

Species Target name Source Bibliographic reference
Equus caballus Butyrylcholinesterase 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
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 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 carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A 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
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
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
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
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Onchocerca volvulus Putative nuclear protein Butyrylcholinesterase   602 aa 573 aa 41.4 %
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 %
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Onchocerca volvulus Butyrylcholinesterase   602 aa 578 aa 25.4 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Butyrylcholinesterase   602 aa 554 aa 35.9 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Onchocerca volvulus Butyrylcholinesterase   602 aa 551 aa 30.1 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Carboxylesterase family protein 0.0028 0.0975 0.0854
Schistosoma mansoni lamin 0.0028 0.0992 0.0018
Loa Loa (eye worm) hypothetical protein 0.0028 0.0975 0.0975
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0958 0.0958
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0.0975 0.5
Echinococcus granulosus lamin 0.0028 0.0992 0.0961
Echinococcus granulosus para nitrobenzyl esterase 0.0028 0.0975 0.0945
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0992 0.0871
Echinococcus multilocularis para nitrobenzyl esterase 0.0028 0.0975 0.0945
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0992 0.0992
Brugia malayi hypothetical protein 0.0026 0.0871 0.0749
Echinococcus multilocularis lamin dm0 0.0028 0.0992 0.0961
Loa Loa (eye worm) carboxylesterase 0.0164 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0028 0.0975 0.0945
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0871 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0871 0.5
Brugia malayi Carboxylesterase family protein 0.0028 0.0975 0.0854
Loa Loa (eye worm) hypothetical protein 0.0026 0.0871 0.0871
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0871 0.5
Echinococcus multilocularis neuroligin 0.0028 0.0975 0.0945
Brugia malayi Carboxylesterase family protein 0.0028 0.0975 0.0854
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0992 0.0992
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Brugia malayi Carboxylesterase family protein 0.0028 0.0975 0.0854
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Brugia malayi intermediate filament protein 0.0028 0.0992 0.0871
Loa Loa (eye worm) hypothetical protein 0.0028 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.0028 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.0028 0.0975 0.0975
Echinococcus granulosus neuroligin 0.0028 0.0975 0.0945
Loa Loa (eye worm) hypothetical protein 0.0013 0.0034 0.0034
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0871 0.5
Schistosoma mansoni intermediate filament proteins 0.0028 0.0992 0.0018
Echinococcus multilocularis carboxylesterase 5A 0.0164 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0132 0.0132
Brugia malayi hypothetical protein 0.0017 0.0258 0.0127
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Brugia malayi hypothetical protein 0.0028 0.0975 0.0854
Loa Loa (eye worm) hypothetical protein 0.0028 0.0992 0.0992
Loa Loa (eye worm) carboxylesterase 0.0028 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.0028 0.0975 0.0975
Brugia malayi Carboxylesterase family protein 0.0164 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0.0975 0.5
Echinococcus multilocularis lamin 0.0028 0.0992 0.0961
Leishmania major hypothetical protein, conserved 0.0026 0.0871 0.5
Echinococcus granulosus lamin dm0 0.0028 0.0992 0.0961
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0871 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0975 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0028 0.0975 0.0945
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0871 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0975 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.0028 0.0975 0.0975
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0.0975 0.5
Echinococcus multilocularis musashi 0.0028 0.0992 0.0961
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0.0975 0.5
Onchocerca volvulus 0.0028 0.0992 1
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0028 0.0975 0.0945
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Onchocerca volvulus 0.0028 0.0992 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0871 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Loa Loa (eye worm) carboxylesterase 0.0028 0.0975 0.0975
Echinococcus granulosus BC026374 protein S09 family 0.0028 0.0975 0.0945
Echinococcus granulosus intermediate filament protein 0.0028 0.0992 0.0961
Schistosoma mansoni lamin 0.0028 0.0992 0.0018
Echinococcus granulosus carboxylesterase 5A 0.0164 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.42 uM Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method ChEMBL. 22041172
IC50 (binding) = 1.79 uM Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method ChEMBL. 22041172
IC50 (binding) = 1.96 uM Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method ChEMBL. 22041172

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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