Detailed information for compound 313421

Basic information

Technical information
  • TDR Targets ID: 313421
  • Name: N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)pro pyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulf anyl)propyl]acetamide
  • MW: 552.773 | Formula: C34H40N4OS
  • H donors: 1 H acceptors: 3 LogP: 7.32 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N(CCCSc1c2CCCCc2nc2c1cccc2)CCCNc1c2CCCCc2nc2c1cccc2
  • InChi: 1S/C34H40N4OS/c1-24(39)38(21-10-20-35-33-25-12-2-6-16-29(25)36-30-17-7-3-13-26(30)33)22-11-23-40-34-27-14-4-8-18-31(27)37-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,36)
  • InChiKey: TWECJTVNEQDUIG-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylthio)propyl]acetamide
  • N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Butyrylcholinesterase Starlite/ChEMBL References
Homo sapiens butyrylcholinesterase Starlite/ChEMBL References
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References
Bos taurus Acetylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Acetylcholinesterase 1 precursor, 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
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
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
Loa Loa (eye worm) hypothetical protein 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) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis 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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   613 aa 564 aa 30.3 %
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   613 aa 534 aa 23.2 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   613 aa 511 aa 39.9 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   613 aa 627 aa 34.0 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   613 aa 627 aa 33.8 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 561 aa 24.6 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   613 aa 572 aa 41.6 %
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 573 aa 26.5 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 569 aa 31.3 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 491 aa 26.7 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   613 aa 527 aa 32.3 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Onchocerca volvulus Acetylcholinesterase   613 aa 613 aa 26.8 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   613 aa 601 aa 23.6 %
Onchocerca volvulus Acetylcholinesterase   613 aa 552 aa 31.3 %
Onchocerca volvulus Acetylcholinesterase   613 aa 565 aa 26.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0396 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0327 0.7357 0.7357
Loa Loa (eye worm) carboxylesterase 0.0327 0.7357 0.7357
Echinococcus multilocularis voltage dependent calcium channel 0.0396 1 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0396 1 1
Loa Loa (eye worm) calcium channel 0.0396 1 1
Echinococcus multilocularis voltage dependent calcium channel 0.0396 1 1
Schistosoma mansoni voltage-gated cation channel 0.0396 1 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0396 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0138 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0327 0.7357 0.7357
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0138 0 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0396 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0138 0 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0396 1 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0396 1 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0396 1 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0396 1 1
Loa Loa (eye worm) hypothetical protein 0.0396 1 1
Echinococcus granulosus acetylcholinesterase 0.0327 0.7357 0.7357
Echinococcus granulosus voltage dependent calcium channel 0.0396 1 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0396 1 1
Echinococcus granulosus acetylcholinesterase 0.0327 0.7357 0.7357
Loa Loa (eye worm) hypothetical protein 0.0327 0.7357 0.7357
Echinococcus granulosus carboxylesterase 5A 0.0327 0.7357 0.7357

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.23 nM Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE) ChEMBL. 15771436
Ki (binding) = 0.23 nM Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE) ChEMBL. 15771436
Ki (binding) = 50 nM Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase ChEMBL. 15771436
Ki (binding) = 50 nM Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase ChEMBL. 15771436
Ki (binding) = 3130 pM Inhibition of human recombinant BuChE ChEMBL. 18479118
Ki (binding) = 13370 pM Inhibition of human recombinant AChE ChEMBL. 18479118
Ratio (binding) = 217 Inhibitory ratio for bovine acetylcholinesterase and equine butyrylcholinesterase ChEMBL. 15771436

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

2 literature references were collected for this gene.

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