Detailed information for compound 421576

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.577 | Formula: C29H33NO4
  • H donors: 0 H acceptors: 1 LogP: 6.41 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CN(CCCCCCCOc1ccc2c(c1)oc1c(c2=O)cccc1)C
  • InChi: 1S/C29H33NO4/c1-30(21-22-12-6-8-14-26(22)32-2)18-10-4-3-5-11-19-33-23-16-17-25-28(20-23)34-27-15-9-7-13-24(27)29(25)31/h6-9,12-17,20H,3-5,10-11,18-19,21H2,1-2H3
  • InChiKey: HCYIWPLGUFGDSL-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
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 multilocularis carboxylesterase 5A 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) carboxylesterase 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 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
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
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
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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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

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 0.0028 0.0281 0.0281
Brugia malayi Carboxylesterase family protein 0.0164 0.3631 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.3631 0.3631
Loa Loa (eye worm) UDP-glucoronosyl and UDP-glucosyl transferase 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0028 0.0281 0.0281
Loa Loa (eye worm) hypothetical protein 0.0028 0.0281 0.0281
Echinococcus granulosus acetylcholinesterase 0.0164 0.3631 0.7838
Echinococcus multilocularis transient receptor potential cation channel 0.0016 0.00000016146 0.00000034854
Echinococcus multilocularis para nitrobenzyl esterase 0.0028 0.0281 0.0606
Schistosoma mansoni BC026374 protein (S09 family) 0.0028 0.0281 0.0606
Trichomonas vaginalis conserved hypothetical protein 0.0204 0.4632 1
Onchocerca volvulus 0.0028 0.0281 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3631 0.7838
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0281 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0281 0.0606
Mycobacterium leprae Probable glycosyltransferase 0.0023 0.0157 0.5
Mycobacterium leprae Possible glycosyl transferase 0.0023 0.0157 0.5
Trypanosoma cruzi UDP-glucoronosyl and UDP-glucosyl transferase, putative 0.0422 1 1
Onchocerca volvulus 0.0028 0.0281 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.3631 0.3631
Schistosoma mansoni gliotactin 0.0028 0.0281 0.0606
Schistosoma mansoni acetylcholinesterase 0.0028 0.0281 0.0606
Brugia malayi Carboxylesterase family protein 0.0028 0.0281 0.0773
Loa Loa (eye worm) carboxylesterase 0.0028 0.0281 0.0281
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3631 0.7838
Loa Loa (eye worm) hypothetical protein 0.0028 0.0281 0.0281
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0281 0.0606
Schistosoma mansoni neuroligin 3 (S09 family) 0.0028 0.0281 0.0606
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0204 0.4632 0.4547
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.3631 0.7838
Loa Loa (eye worm) carboxylesterase 0.0164 0.3631 0.3631
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0028 0.0281 0.0606
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0204 0.4632 0.5
Brugia malayi Carboxylesterase family protein 0.0028 0.0281 0.0773
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0204 0.4632 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0204 0.4632 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Echinococcus granulosus acetylcholinesterase 0.0164 0.3631 0.7838
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0204 0.4632 0.5
Brugia malayi Carboxylesterase family protein 0.0028 0.0281 0.0773
Loa Loa (eye worm) hypothetical protein 0.0028 0.0281 0.0281
Echinococcus multilocularis transient receptor potential cation channel 0.0016 0.00000016146 0.00000034854
Giardia lamblia Rrm3p helicase 0.0204 0.4632 0.5
Brugia malayi Carboxylesterase family protein 0.0028 0.0281 0.0773
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0204 0.4632 0.4547
Schistosoma mansoni hypothetical protein 0.0204 0.4632 1
Loa Loa (eye worm) carboxylesterase 0.0028 0.0281 0.0281
Loa Loa (eye worm) hypothetical protein 0.0028 0.0281 0.0281
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0028 0.0281 0.0606
Onchocerca volvulus 0.0028 0.0281 0.5
Onchocerca volvulus 0.0028 0.0281 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.3631 0.3631
Echinococcus granulosus BC026374 protein S09 family 0.0028 0.0281 0.0606
Echinococcus multilocularis BC026374 protein (S09 family) 0.0028 0.0281 0.0606
Echinococcus granulosus transient receptor potential cation channel 0.0016 0.00000016146 0.00000034854
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0204 0.4632 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0204 0.4632 1
Echinococcus granulosus neuroligin 0.0028 0.0281 0.0606
Echinococcus granulosus carboxylesterase 5A 0.0164 0.3631 0.7838
Entamoeba histolytica hypothetical protein, conserved 0.0204 0.4632 0.5
Brugia malayi hypothetical protein 0.0028 0.0281 0.0773
Onchocerca volvulus 0.0028 0.0281 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0204 0.4632 0.5
Brugia malayi Carboxylesterase family protein 0.0164 0.3631 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0281 0.0606
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0.0281 1
Echinococcus granulosus para nitrobenzyl esterase 0.0028 0.0281 0.0606
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.3631 0.7838
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0204 0.4632 0.4547
Brugia malayi UDP-glucoronosyl and UDP-glucosyl transferase family protein 0.0023 0.0157 0.0433
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0281 1
Mycobacterium leprae possible glycosyltransferase 0.0023 0.0157 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0.0281 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0281 0.0281
Echinococcus multilocularis neuroligin 0.0028 0.0281 0.0606
Mycobacterium leprae Possible glycosyl transferase 0.0023 0.0157 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.93 uM Inhibition of human serum BuChE ChEMBL. 17008100
IC50 (binding) = 0.93 uM Inhibition of human serum BuChE ChEMBL. 17008100
IC50 (binding) = 2.18 uM Inhibition of human erythrocyte AchE ChEMBL. 17008100
IC50 (binding) = 2.18 uM Inhibition of human erythrocyte AchE ChEMBL. 17008100
Ratio IC50 (binding) = 0.43 Ratio of IC50 for BuChE to IC50 for AchE ChEMBL. 17008100
Ratio IC50 (binding) = 2.34 Ratio of IC50 for AchE to IC50 for BuChE ChEMBL. 17008100

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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