Detailed information for compound 1833163

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.414 | Formula: C20H23N3O4
  • H donors: 0 H acceptors: 3 LogP: 4.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCn1nc(c2c1ccc(c2)[N+](=O)[O-])OCc1ccc(cc1)OC
  • InChi: 1S/C20H23N3O4/c1-3-4-5-12-22-19-11-8-16(23(24)25)13-18(19)20(21-22)27-14-15-6-9-17(26-2)10-7-15/h6-11,13H,3-5,12,14H2,1-2H3
  • InChiKey: FZCLGOSOJHUUST-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
Homo sapiens cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Homo sapiens butyrylcholinesterase Starlite/ChEMBL References
Equus caballus Cholinesterase Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 2 (macrophage) 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 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
Brugia malayi Carboxylesterase family protein 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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
Brugia malayi Carboxylesterase family 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
Loa Loa (eye worm) hypothetical protein 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) 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Cholinesterase   574 aa 590 aa 25.1 %
Echinococcus multilocularis neuroligin Cholinesterase   574 aa 493 aa 26.2 %
Onchocerca volvulus Cholinesterase   574 aa 586 aa 27.1 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Echinococcus granulosus BC026374 protein S09 family Cholinesterase   574 aa 642 aa 34.4 %
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 549 aa 29.5 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Loa Loa (eye worm) hypothetical protein Cholinesterase   574 aa 573 aa 26.4 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Cholinesterase   574 aa 547 aa 29.4 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Cholinesterase   574 aa 560 aa 29.3 %
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Echinococcus multilocularis BC026374 protein (S09 family) Cholinesterase   574 aa 636 aa 34.9 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 472 aa 27.5 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Loa Loa (eye worm) hypothetical protein Cholinesterase   574 aa 520 aa 27.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.016 0.2882 0.2882
Schistosoma mansoni transient receptor potential channel 0.0087 0.1108 0.1108
Loa Loa (eye worm) hypothetical protein 0.0246 0.4947 0.4947
Echinococcus granulosus short transient receptor potential channel 6 0.0058 0.0392 0.0392
Echinococcus granulosus acetylcholinesterase 0.0246 0.4947 0.4947
Trichomonas vaginalis glucosylceramidase, putative 0.0152 0.2684 0.2684
Trichomonas vaginalis glucosylceramidase, putative 0.0152 0.2684 0.2684
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0232 0.4617 0.4617
Trichomonas vaginalis glucosylceramidase, putative 0.0152 0.2684 0.2684
Trichomonas vaginalis glucosylceramidase, putative 0.0152 0.2684 0.2684
Trichomonas vaginalis glucosylceramidase, putative 0.0232 0.4617 0.4617
Trichomonas vaginalis glucosylceramidase, putative 0.0152 0.2684 0.2684
Loa Loa (eye worm) carboxylesterase 0.0246 0.4947 0.4947
Trichomonas vaginalis glucosylceramidase, putative 0.0232 0.4617 0.4617
Echinococcus multilocularis short transient receptor potential channel 6 0.0058 0.0392 0.0392
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0045 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0087 0.1108 0.1108
Trichomonas vaginalis glucosylceramidase, putative 0.0152 0.2684 0.2684
Onchocerca volvulus Glucosylceramidase homolog 0.0152 0.2684 0.2684
Brugia malayi Calcitonin receptor-like protein seb-1 0.0045 0.008 0.008
Trichomonas vaginalis glucosylceramidase, putative 0.0232 0.4617 0.4617
Echinococcus multilocularis short transient receptor potential channel 6 0.0058 0.0392 0.0392
Trichomonas vaginalis glucosylceramidase, putative 0.0152 0.2684 0.2684
Brugia malayi Carboxylesterase family protein 0.0246 0.4947 0.4947
Echinococcus multilocularis acetylcholinesterase 0.0246 0.4947 0.4947
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0045 0.008 0.008
Echinococcus granulosus transient receptor potential ion channel A 0.0084 0.1037 0.1037
Echinococcus granulosus transient receptor potential gamma protein 0.0087 0.1108 0.1108
Brugia malayi Carboxylesterase family protein 0.0246 0.4947 0.4947
Schistosoma mansoni transient receptor potential channel 0.0058 0.0392 0.0392
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0246 0.4947 0.4947
Trichomonas vaginalis glucosylceramidase, putative 0.0232 0.4617 0.4617
Schistosoma mansoni transient receptor potential channel 4 0.0087 0.1108 0.1108
Loa Loa (eye worm) hypothetical protein 0.0055 0.0322 0.0322
Trichomonas vaginalis glucosylceramidase, putative 0.0232 0.4617 0.4617
Trichomonas vaginalis glucosylceramidase, putative 0.0232 0.4617 0.4617
Echinococcus granulosus short transient receptor potential channel 6 0.0058 0.0392 0.0392
Loa Loa (eye worm) hypothetical protein 0.0045 0.008 0.008
Schistosoma mansoni transient receptor potential channel 0.0058 0.0392 0.0392
Echinococcus multilocularis carboxylesterase 5A 0.0246 0.4947 0.4947
Echinococcus granulosus carboxylesterase 5A 0.0246 0.4947 0.4947
Echinococcus multilocularis acetylcholinesterase 0.0246 0.4947 0.4947
Loa Loa (eye worm) acetylcholinesterase 1 0.0246 0.4947 0.4947
Loa Loa (eye worm) hypothetical protein 0.0246 0.4947 0.4947
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0232 0.4617 0.4617
Trichomonas vaginalis glucosylceramidase, putative 0.016 0.2882 0.2882
Echinococcus granulosus acetylcholinesterase 0.0246 0.4947 0.4947
Echinococcus multilocularis transient receptor potential gamma protein 0.0087 0.1108 0.1108
Echinococcus multilocularis transient receptor potential ion channel A 0.0084 0.1037 0.1037

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.7 uM Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method ChEMBL. 24378710
IC50 (binding) > 10 uM Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method ChEMBL. 24378710
IC50 (binding) > 10 uM Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method ChEMBL. 24378710
Ki (binding) = 0.49 uM Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis ChEMBL. 24378710
Ki (binding) = 0.8 uM Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis ChEMBL. 24378710

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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