Detailed information for compound 1556737

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.345 | Formula: C23H23IN2O2
  • H donors: 0 H acceptors: 2 LogP: 4.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1c2ccccc2c2c3c1cccc3c(cn2)OCC[N+]1(C)CCCC1.[I-]
  • InChi: 1S/C23H23N2O2.HI/c1-25(11-4-5-12-25)13-14-27-20-15-24-22-16-7-2-3-8-17(16)23(26)19-10-6-9-18(20)21(19)22;/h2-3,6-10,15H,4-5,11-14H2,1H3;1H/q+1;/p-1
  • InChiKey: TYYDZMXFZUORGF-UHFFFAOYSA-M  


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
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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative 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 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 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
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 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
Echinococcus granulosus 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0055 0.072 0.1444
Echinococcus multilocularis acetylcholinesterase 0.0164 0.4988 0.8336
Loa Loa (eye worm) MBCTL1 0.0055 0.072 0.1444
Brugia malayi mbt repeat family protein 0.0048 0.0461 0.0923
Onchocerca volvulus 0.0048 0.0461 1
Echinococcus multilocularis geminin 0.0171 0.5254 0.8781
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.0461 0.077
Brugia malayi Carboxylesterase family protein 0.0164 0.4988 1
Leishmania major hypothetical protein, conserved 0.0036 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0164 0.4988 0.8336
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.0461 0.0923
Mycobacterium leprae Probable lipase LipE 0.0036 0 0.5
Echinococcus granulosus polycomb protein SCMH1 0.0048 0.0461 0.077
Toxoplasma gondii ABC1 family protein 0.0036 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.4988 0.8336
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0048 0.0461 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.4988 1
Echinococcus multilocularis polycomb protein SCMH1 0.0048 0.0461 0.077
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0461 0.0461
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.072 0.1204
Mycobacterium ulcerans beta-lactamase 0.0036 0 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0 0.5
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.0461 0.077
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0189 0.5984 1
Loa Loa (eye worm) carboxylesterase 0.0164 0.4988 1
Echinococcus multilocularis acetylcholinesterase 0.0164 0.4988 0.8336
Trichomonas vaginalis esterase, putative 0.0036 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0036 0 0.5
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.0461 0.0461
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.764 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.072 0.072
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0055 0.072 0.1204
Echinococcus granulosus acetylcholinesterase 0.0164 0.4988 0.8336
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0055 0.072 0.1444
Schistosoma mansoni hypothetical protein 0.0171 0.5254 0.5254
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0036 0 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.072 0.1204
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0055 0.072 0.1204
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0461 0.0923
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.4988 0.4988
Echinococcus granulosus geminin 0.0171 0.5254 0.8781
Mycobacterium leprae conserved hypothetical protein 0.0036 0 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.5254 0.5254
Echinococcus granulosus acetylcholinesterase 0.0164 0.4988 0.8336
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0189 0.5984 1
Mycobacterium ulcerans lipase LipD 0.0036 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Brugia malayi Carboxylesterase family protein 0.0164 0.4988 1
Brugia malayi mbt repeat family protein 0.0048 0.0461 0.0923
Mycobacterium ulcerans hypothetical protein 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.4988 1
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0461 0.0461
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.4988 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 145 nM Inhibition of electric eel AChE by Ellman's method ChEMBL. 21367493
IC50 (binding) = 302 nM Inhibition of equine serum BChE by Ellman's method ChEMBL. 21367493
IC50 (ADMET) > 25 uM Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs by MTT assay ChEMBL. 21367493

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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