Detailed information for compound 443935

Basic information

Technical information
  • TDR Targets ID: 443935
  • Name: 1,7-bis(1,2,3,4-tetrahydroacridin-9-ylamino)h eptan-4-one
  • MW: 506.681 | Formula: C33H38N4O
  • H donors: 2 H acceptors: 3 LogP: 6.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CCCNc1c2CCCCc2nc2c1cccc2)CCCNc1c2CCCCc2nc2c1cccc2
  • InChi: 1S/C33H38N4O/c38-23(11-9-21-34-32-24-13-1-5-17-28(24)36-29-18-6-2-14-25(29)32)12-10-22-35-33-26-15-3-7-19-30(26)37-31-20-8-4-16-27(31)33/h1,3,5,7,13,15,17,19H,2,4,6,8-12,14,16,18,20-22H2,(H,34,36)(H,35,37)
  • InChiKey: NDGYHTJSFXYWDD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,7-bis(1,2,3,4-tetrahydroacridin-9-ylamino)-4-heptanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens butyrylcholinesterase 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 granulosus 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
Loa Loa (eye worm) carboxylesterase 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
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
Echinococcus multilocularis 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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0164 0.7929 0.7929
Brugia malayi Animal haem peroxidase family protein 0.0194 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0194 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0194 1 0.5
Echinococcus granulosus peroxidasin 0.0194 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Brugia malayi Animal haem peroxidase family protein 0.0194 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Onchocerca volvulus Dual oxidase homolog 0.0194 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.7929 0.7929
Brugia malayi Peroxidasin 0.0194 1 1
Echinococcus multilocularis acetylcholinesterase 0.0164 0.7929 0.7929
Loa Loa (eye worm) hypothetical protein 0.0164 0.7929 0.7929
Echinococcus granulosus acetylcholinesterase 0.0164 0.7929 0.7929
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Brugia malayi Carboxylesterase family protein 0.0164 0.7929 0.7929
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Brugia malayi Animal haem peroxidase family protein 0.0194 1 1
Onchocerca volvulus Peroxidasin homolog 0.0194 1 0.5
Onchocerca volvulus Peroxidase homolog 0.0194 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0194 1 1
Entamoeba histolytica protein kinase, putative 0.0049 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0049 0 0.5
Onchocerca volvulus 0.0194 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0194 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0194 1 1
Onchocerca volvulus Peroxidasin homolog 0.0194 1 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.7929 0.7929
Trichomonas vaginalis AGC family protein kinase 0.0049 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Echinococcus multilocularis peroxidasin 0.0194 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Schistosoma mansoni peroxidasin 0.0194 1 1
Schistosoma mansoni peroxidasin 0.0194 1 1
Brugia malayi Carboxylesterase family protein 0.0164 0.7929 0.7929
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Onchocerca volvulus 0.0194 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.7929 0.7929
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0.7929 0.7929
Loa Loa (eye worm) animal heme peroxidase 0.0194 1 1
Trichomonas vaginalis AGC family protein kinase 0.0049 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0.7929 0.7929
Brugia malayi Blistered cuticle protein 3 0.0194 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.7929 0.7929
Brugia malayi Animal haem peroxidase family protein 0.0194 1 1
Onchocerca volvulus 0.0194 1 0.5
Loa Loa (eye worm) carboxylesterase 0.0164 0.7929 0.7929
Onchocerca volvulus Peroxidase homolog 0.0194 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0194 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.83 nM Inhibition of human serum recombinant AChE by Ellman's method ChEMBL. 18047264
IC50 (binding) = 1.83 nM Inhibition of human serum recombinant AChE by Ellman's method ChEMBL. 18047264
IC50 (binding) = 11.3 nM Inhibition of human serum recombinant BChE by Ellman's method ChEMBL. 18047264
IC50 (binding) = 11.3 nM Inhibition of human serum recombinant BChE by Ellman's method ChEMBL. 18047264
Inhibition (binding) = 76.1 % Inhibition of human AChE-induced amyloid-beta (1-40) aggregation at 100 uM by thioflavin T fluorescene method ChEMBL. 18047264

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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