Detailed information for compound 1657488

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.523 | Formula: C21H27N3O2S
  • H donors: 2 H acceptors: 3 LogP: 3.99 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCSC(=O)C)NCCCNc1c2CCCCc2nc2c1cccc2
  • InChi: 1S/C21H27N3O2S/c1-15(25)27-14-11-20(26)22-12-6-13-23-21-16-7-2-4-9-18(16)24-19-10-5-3-8-17(19)21/h2,4,7,9H,3,5-6,8,10-14H2,1H3,(H,22,26)(H,23,24)
  • InChiKey: PGJQQPKQOLUVLK-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
Equus caballus Cholinesterase Starlite/ChEMBL References
Electrophorus electricus Acetylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 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
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
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
Brugia malayi Carboxylesterase family protein 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 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
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
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

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   633 aa 620 aa 28.4 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis aldo keto reductase 0.0195 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0.446 0.446
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0195 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0195 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.446 0.446
Trypanosoma cruzi aldo-keto reductase 0.0195 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0195 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0195 1 1
Entamoeba histolytica aldose reductase, putative 0.0195 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0195 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0195 1 1
Loa Loa (eye worm) oxidoreductase 0.0195 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0195 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0195 1 0.5
Toxoplasma gondii aldose reductase, putative 0.0195 1 0.5
Schistosoma mansoni pol-related 0.0195 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Echinococcus granulosus hypothetical protein 0.0195 1 1
Mycobacterium ulcerans oxidoreductase 0.0195 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0195 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Onchocerca volvulus 0.0195 1 0.5
Onchocerca volvulus 0.0195 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0195 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0195 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0195 1 1
Leishmania major aldo-keto reductase-like protein 0.0195 1 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.446 0.446
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0195 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0195 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0195 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0195 1 1
Loa Loa (eye worm) hypothetical protein 0.0195 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0195 1 0.5
Entamoeba histolytica aldose reductase, putative 0.0195 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0195 1 1
Echinococcus multilocularis acetylcholinesterase 0.0164 0.446 0.446
Leishmania major prostaglandin f synthase, putative 0.0195 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0195 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0195 1 1
Giardia lamblia Aldose reductase 0.0195 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0195 1 1
Schistosoma mansoni aldo-keto reductase 0.0195 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0195 1 1
Loa Loa (eye worm) oxidoreductase 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0195 1 1
Giardia lamblia Aldose reductase 0.0195 1 0.5
Onchocerca volvulus 0.0195 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0195 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0195 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0195 1 1
Echinococcus granulosus aldo keto reductase 0.0195 1 1
Onchocerca volvulus 0.0195 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0195 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0195 1 0.5
Schistosoma mansoni aldo-keto reductase 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0195 1 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.446 0.446
Onchocerca volvulus 0.0195 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0195 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0195 1 1
Trypanosoma brucei prostaglandin f synthase 0.0195 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0195 1 1
Entamoeba histolytica aldose reductase, putative 0.0195 1 0.5
Echinococcus granulosus aldo keto reductase 0.0195 1 1
Onchocerca volvulus 0.0195 1 0.5
Echinococcus granulosus aldo keto reductase 0.0195 1 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0.446 0.446
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0195 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0195 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0195 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0195 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0195 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 32.4 % Neuroprotective activity in human SH-SY5Y cells assessed as protection against H2O2-induced oxidative stress at 1 uM incubated for 1 hr prior to H2O2-challenge measured after 12 hrs by MTT assay ChEMBL. 22420827
IC50 (binding) = 5.76 Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay ChEMBL. 22420827
IC50 (binding) = 6.64 Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay ChEMBL. 22420827

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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