Detailed information for compound 349477

Basic information

Technical information
  • TDR Targets ID: 349477
  • Name: N-[2-(1H-indol-3-yl)ethyl]-6-(1,2,3,4-tetrahy droacridin-9-ylamino)hexanamide
  • MW: 454.606 | Formula: C29H34N4O
  • H donors: 3 H acceptors: 2 LogP: 5.81 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCCCNc1c2CCCCc2nc2c1cccc2
  • InChi: 1S/C29H34N4O/c34-28(30-19-17-21-20-32-25-13-6-3-10-22(21)25)16-2-1-9-18-31-29-23-11-4-7-14-26(23)33-27-15-8-5-12-24(27)29/h3-4,6-7,10-11,13-14,20,32H,1-2,5,8-9,12,15-19H2,(H,30,34)(H,31,33)
  • InChiKey: FKFJZGFHHCYXOR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Acetylcholinesterase Starlite/ChEMBL References
Equus caballus Butyrylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus carboxylesterase 5A 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 ko:K01049 acetylcholinesterase [EC3.1.1.7], putative 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 japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase 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
Echinococcus granulosus 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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
Echinococcus granulosus 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   613 aa 527 aa 32.3 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 573 aa 26.5 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   613 aa 511 aa 39.9 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   613 aa 601 aa 23.6 %
Onchocerca volvulus Acetylcholinesterase   613 aa 613 aa 26.8 %
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 561 aa 24.6 %
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   613 aa 572 aa 41.6 %
Onchocerca volvulus Acetylcholinesterase   613 aa 552 aa 31.3 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   613 aa 564 aa 30.3 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 569 aa 31.3 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   613 aa 627 aa 33.8 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   613 aa 627 aa 34.0 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   613 aa 534 aa 23.2 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 491 aa 26.7 %
Onchocerca volvulus Acetylcholinesterase   613 aa 565 aa 26.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) TK/EGFR protein kinase 0.0317 1 1
Schistosoma mansoni tyrosine kinase 0.0168 0.3217 0.3117
Echinococcus multilocularis insulin receptor 0.0101 0.0145 0.0145
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3007 0.3007
Echinococcus granulosus epidermal growth factor receptor 0.017 0.3299 0.32
Echinococcus granulosus carboxylesterase 5A 0.0164 0.3007 0.2904
Schistosoma mansoni tyrosine kinase 0.017 0.3299 0.32
Brugia malayi Carboxylesterase family protein 0.0164 0.3007 0.2904
Schistosoma mansoni tyrosine kinase 0.0168 0.3217 0.3117
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.3007 0.3007
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0101 0.0145 0.0145
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.3007 0.2904
Echinococcus granulosus acetylcholinesterase 0.0164 0.3007 0.2904
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.017 0.3299 0.32
Echinococcus multilocularis epidermal growth factor receptor 0.017 0.3299 0.3299
Loa Loa (eye worm) hypothetical protein 0.0164 0.3007 0.2904
Echinococcus multilocularis epidermal growth factor receptor 0.0317 1 1
Loa Loa (eye worm) carboxylesterase 0.0164 0.3007 0.2904
Echinococcus granulosus epidermal growth factor receptor 0.0317 1 1
Schistosoma mansoni tyrosine kinase 0.017 0.3299 0.32
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3007 0.3007
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.3007 0.2904
Schistosoma mansoni tyrosine kinase 0.0168 0.3217 0.3117
Echinococcus granulosus acetylcholinesterase 0.0164 0.3007 0.2904
Schistosoma mansoni tyrosine kinase 0.0317 1 1
Brugia malayi Carboxylesterase family protein 0.0164 0.3007 0.2904
Loa Loa (eye worm) hypothetical protein 0.0164 0.3007 0.2904

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Inhibition of AchE from bovine erythrocytes ChEMBL. 16420031
IC50 (binding) = 4 nM Inhibition of AchE from bovine erythrocytes ChEMBL. 16420031
IC50 (binding) = 12 nM Inhibition of BuChE from horse serum ChEMBL. 16420031
IC50 (binding) = 12 nM Inhibition of BuChE from horse serum ChEMBL. 16420031
permeability (ADMET) = 11 ucm/s Permeability in BBB by PAMPA using a lipid extract of porcine brain ChEMBL. 16420031

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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