Detailed information for compound 174698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.425 | Formula: C21H23N3O4
  • H donors: 0 H acceptors: 4 LogP: 3.33 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccccc1)CCCCCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-]
  • InChi: 1S/C21H23N3O4/c1-22(15-16-8-4-2-5-9-16)12-6-3-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3
  • InChiKey: VWMFXKKXPQTVJN-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
Rattus norvegicus 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) acetylcholinesterase 1 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 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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], 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
Echinococcus granulosus carboxylesterase 5A 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
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase 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
Loa Loa (eye worm) hypothetical 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
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 507 aa 26.4 %
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 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   614 aa 602 aa 24.3 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   614 aa 642 aa 34.0 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   614 aa 547 aa 32.5 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   614 aa 496 aa 24.0 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   614 aa 531 aa 39.7 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 574 aa 24.0 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   614 aa 642 aa 34.1 %
Onchocerca volvulus Acetylcholinesterase   614 aa 581 aa 27.0 %
Onchocerca volvulus Acetylcholinesterase   614 aa 583 aa 30.7 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   614 aa 577 aa 40.7 %
Onchocerca volvulus Acetylcholinesterase   614 aa 632 aa 25.6 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   614 aa 564 aa 29.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0109 0.0043 0.5
Loa Loa (eye worm) solute carrier family 8 0.5822 0.3978 0.3978
Plasmodium falciparum cation/H+ antiporter 0.0147 0.007 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.0025 0.0063
Brugia malayi serine/threonine-protein kinase plk-2 0.0109 0.0043 0.0043
Brugia malayi Carboxylesterase family protein 0.0082 0.0025 0.0025
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0147 0.007 0.0176
Loa Loa (eye worm) hypothetical protein 0.0147 0.007 0.007
Plasmodium vivax cation/H+ antiporter, putative 0.0147 0.007 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0043 0.0492
Trypanosoma cruzi polo-like protein kinase, putative 0.0109 0.0043 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0236 0.0131 0.0329
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0147 0.007 0.0176
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0043 0.0492
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0147 0.007 0.0176
Toxoplasma gondii manganese resistance 1 protein, putative 0.0147 0.007 0.5
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0147 0.007 0.0176
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0109 0.0043 0.0109
Echinococcus multilocularis carboxylesterase 5A 0.0082 0.0025 0.0063
Loa Loa (eye worm) hypothetical protein 0.0082 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0147 0.007 0.007
Schistosoma mansoni hypothetical protein 0.0048 0.0002 0.0004
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0043 0.0492
Echinococcus granulosus acetylcholinesterase 0.0082 0.0025 0.0063
Echinococcus multilocularis survival motor neuron protein 1 0.0236 0.0131 0.0329
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0109 0.0043 0.0043
Schistosoma mansoni serine/threonine protein kinase 0.0109 0.0043 0.0109
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.0025 0.0025
Echinococcus granulosus acetylcholinesterase 0.0082 0.0025 0.0063
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0043 0.0492
Echinococcus multilocularis sodium calcium exchanger 0.5822 0.3978 1
Schistosoma mansoni kinase 0.0062 0.0012 0.0029
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0147 0.007 0.007
Schistosoma mansoni sodium/calcium exchanger 0.5822 0.3978 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0109 0.0043 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0147 0.007 0.0888
Onchocerca volvulus 1.4567 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0043 0.0492
Trichomonas vaginalis conserved hypothetical protein 0.0147 0.007 0.0888
Brugia malayi Sodium/calcium exchanger protein 0.2329 0.1573 0.1573
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0147 0.007 0.0176
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0043 0.0492
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0002 0.0002
Giardia lamblia Kinase, PLK 0.0109 0.0043 0.5
Trypanosoma brucei polo-like protein kinase 0.0109 0.0043 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.1027 0.0676 1
Treponema pallidum hypothetical protein 0.0147 0.007 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.1027 0.0676 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.0002 0.0004
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0043 0.0492
Echinococcus granulosus sodium calcium exchanger 0.5822 0.3978 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0109 0.0043 0.0042
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.0147 0.007 0.5
Brugia malayi Carboxylesterase family protein 0.0082 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0082 0.0025 0.0025
Echinococcus multilocularis acetylcholinesterase 0.0082 0.0025 0.0063
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0147 0.007 0.0176
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0147 0.007 0.0068
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0147 0.007 0.007
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0147 0.007 1
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0147 0.007 0.5
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0147 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0236 0.0131 0.0131
Trichomonas vaginalis conserved hypothetical protein 0.0147 0.007 0.0888
Loa Loa (eye worm) hypothetical protein 0.2329 0.1573 0.1573
Echinococcus multilocularis acetylcholinesterase 0.0082 0.0025 0.0063
Schistosoma mansoni na/ca exchanger 0.0147 0.007 0.0176
Loa Loa (eye worm) hypothetical protein 0.0147 0.007 0.007
Brugia malayi hypothetical protein 0.0236 0.0131 0.0131
Schistosoma mansoni hypothetical protein 0.0147 0.007 0.0176
Loa Loa (eye worm) carboxylesterase 0.0082 0.0025 0.0025
Echinococcus granulosus carboxylesterase 5A 0.0082 0.0025 0.0063
Loa Loa (eye worm) IKK protein kinase 1.4567 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0109 0.0043 0.0109

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1360 nM Inhibition concentration against rat acetylcholinesterase ChEMBL. 7932538
IC50 (binding) = 1360 nM Inhibition concentration against rat acetylcholinesterase ChEMBL. 7932538

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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