Detailed information for compound 450057

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.442 | Formula: C21H25N3O3
  • H donors: 0 H acceptors: 3 LogP: 2.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC1=NC2(C(=O)N1CCN1C(=O)c3c(C1=O)cccc3)CCCC2
  • InChi: 1S/C21H25N3O3/c1-2-3-10-17-22-21(11-6-7-12-21)20(27)23(17)13-14-24-18(25)15-8-4-5-9-16(15)19(24)26/h4-5,8-9H,2-3,6-7,10-14H2,1H3
  • InChiKey: MSFLLWRKYGCUSF-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
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References
Rattus norvegicus Acetylcholinesterase 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 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
Echinococcus granulosus 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 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
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 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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
Echinococcus multilocularis 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
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   614 aa 564 aa 29.8 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   614 aa 602 aa 24.3 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 507 aa 26.4 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   614 aa 496 aa 24.0 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   614 aa 531 aa 39.7 %
Onchocerca volvulus Acetylcholinesterase   614 aa 583 aa 30.7 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   614 aa 642 aa 34.0 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 570 aa 25.4 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 573 aa 30.5 %
Onchocerca volvulus Acetylcholinesterase   614 aa 581 aa 27.0 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 574 aa 24.0 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   614 aa 577 aa 40.7 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   614 aa 547 aa 32.5 %
Onchocerca volvulus Acetylcholinesterase   614 aa 632 aa 25.6 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   614 aa 642 aa 34.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) carboxylesterase 0.0041 0.0169 0.0348
Loa Loa (eye worm) hypothetical protein 0.0041 0.0169 0.0348
Echinococcus multilocularis neuroligin 0.0041 0.0169 0.0126
Echinococcus granulosus acetylcholinesterase 0.0246 0.4844 0.4821
Brugia malayi MH2 domain containing protein 0.012 0.1957 0.404
Onchocerca volvulus 0.0041 0.0169 0.5
Onchocerca volvulus 0.0041 0.0169 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0246 0.4844 0.4821
Loa Loa (eye worm) hypothetical protein 0.0041 0.0169 0.0348
Schistosoma mansoni gliotactin 0.0041 0.0169 0.0348
Brugia malayi Carboxylesterase family protein 0.0041 0.0169 0.0348
Trichomonas vaginalis spcc417.12 protein, putative 0.0041 0.0169 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0041 0.0169 0.0126
Brugia malayi Carboxylesterase family protein 0.0246 0.4844 1
Loa Loa (eye worm) carboxylesterase 0.0246 0.4844 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0362 0.0747
Loa Loa (eye worm) hypothetical protein 0.0041 0.0169 0.0348
Brugia malayi hypothetical protein 0.0036 0.0044 0.009
Schistosoma mansoni hypothetical protein 0.0036 0.0044 0.009
Echinococcus multilocularis neuropeptide s receptor 0.0471 1 1
Echinococcus granulosus carboxylesterase 5A 0.0246 0.4844 0.4821
Echinococcus multilocularis BC026374 protein (S09 family) 0.0041 0.0169 0.0126
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0041 0.0169 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0044 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0041 0.0169 0.0126
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0362 0.0747
Loa Loa (eye worm) hypothetical protein 0.0246 0.4844 1
Echinococcus granulosus BC026374 protein S09 family 0.0041 0.0169 0.0126
Loa Loa (eye worm) acetylcholinesterase 1 0.0246 0.4844 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0362 0.0747
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0041 0.0169 0.0348
Loa Loa (eye worm) hypothetical protein 0.0041 0.0169 0.0348
Brugia malayi Carboxylesterase family protein 0.0041 0.0169 0.0348
Echinococcus multilocularis acetylcholinesterase 0.0246 0.4844 0.4821
Brugia malayi Carboxylesterase family protein 0.0041 0.0169 0.0348
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0041 0.0169 0.0348
Loa Loa (eye worm) hypothetical protein 0.0246 0.4844 1
Echinococcus multilocularis neuropeptide receptor A26 0.0471 1 1
Loa Loa (eye worm) carboxylesterase 0.0041 0.0169 0.0348
Brugia malayi Carboxylesterase family protein 0.0246 0.4844 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0041 0.0169 0.0348
Entamoeba histolytica hypothetical protein 0.0036 0.0044 0.5
Onchocerca volvulus 0.0041 0.0169 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1957 0.404
Loa Loa (eye worm) hypothetical protein 0.005 0.0362 0.0747
Onchocerca volvulus 0.0041 0.0169 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0041 0.0169 0.0126
Echinococcus granulosus neuroligin 0.0041 0.0169 0.0126
Onchocerca volvulus 0.0041 0.0169 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0041 0.0169 0.0348
Mycobacterium ulcerans carboxylesterase, LipT 0.0041 0.0169 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0041 0.0169 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1957 0.404
Brugia malayi hypothetical protein 0.0041 0.0169 0.0348
Loa Loa (eye worm) hypothetical protein 0.0041 0.0169 0.0348
Echinococcus granulosus neuropeptide receptor A26 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0169 0.0348
Loa Loa (eye worm) hypothetical protein 0.0041 0.0169 0.0348
Entamoeba histolytica hypothetical protein 0.0036 0.0044 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0044 0.009
Schistosoma mansoni acetylcholinesterase 0.0041 0.0169 0.0348
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0246 0.4844 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0041 0.0169 0.0348
Echinococcus granulosus acetylcholinesterase 0.0246 0.4844 0.4821
Mycobacterium tuberculosis Carboxylesterase LipT 0.0041 0.0169 0.5
Brugia malayi Carboxylesterase family protein 0.0041 0.0169 0.0348
Echinococcus multilocularis acetylcholinesterase 0.0246 0.4844 0.4821
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0041 0.0169 0.0126
Entamoeba histolytica hypothetical protein 0.0036 0.0044 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0041 0.0169 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 230.8 nM Inhibition of human serum AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 230.8 nM Inhibition of human serum AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 233.8 nM Inhibition of Wistar rat brain AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 233.8 nM Inhibition of Wistar rat brain AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 250.1 nM Inhibition of electric eel AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 250.1 nM Inhibition of electric eel AChE by Ellman colorimetric assay ChEMBL. 17888667

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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