Detailed information for compound 1663652

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.442 | Formula: C21H25N3O2
  • H donors: 1 H acceptors: 1 LogP: 4.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC12CCN(C2N(c2c1cc(cc2)OC(=O)Nc1ccccc1)C)C
  • InChi: 1S/C21H25N3O2/c1-4-21-12-13-23(2)19(21)24(3)18-11-10-16(14-17(18)21)26-20(25)22-15-8-6-5-7-9-15/h5-11,14,19H,4,12-13H2,1-3H3,(H,22,25)
  • InChiKey: JRMZFWBHWGXMJV-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
Echinococcus multilocularis 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 granulosus 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
Echinococcus multilocularis 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
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
Brugia malayi Carboxylesterase family 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) 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 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) 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
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   614 aa 531 aa 39.7 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   614 aa 577 aa 40.7 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   614 aa 602 aa 24.3 %
Onchocerca volvulus Acetylcholinesterase   614 aa 632 aa 25.6 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   614 aa 642 aa 34.1 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   614 aa 642 aa 34.0 %
Onchocerca volvulus Acetylcholinesterase   614 aa 581 aa 27.0 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 573 aa 30.5 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 507 aa 26.4 %
Onchocerca volvulus Acetylcholinesterase   614 aa 583 aa 30.7 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   614 aa 547 aa 32.5 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 570 aa 25.4 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   614 aa 564 aa 29.8 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 574 aa 24.0 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   614 aa 496 aa 24.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis CMGC family protein kinase 0.0116 1 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0116 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0116 1 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0116 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0116 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0116 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0116 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0116 1 0.5
Trypanosoma brucei protein kinase, putative 0.0116 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0116 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0116 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0116 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0116 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0116 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0116 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0116 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0116 1 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0116 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0116 1 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0116 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.397 uM Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method ChEMBL. 22831800
IC50 (binding) = 30 uM Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method ChEMBL. 22831800
Inhibition (binding) Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method ChEMBL. 22831800

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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