Detailed information for compound 1813552

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.501 | Formula: C25H28N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.22 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1[C@H]1C2=C(Oc3c1c(N)c1c(n3)CCCC1)CC(CC2=O)(C)C
  • InChi: 1S/C25H28N2O3/c1-25(2)12-17(28)21-19(13-25)30-24-22(20(21)15-9-5-7-11-18(15)29-3)23(26)14-8-4-6-10-16(14)27-24/h5,7,9,11,20H,4,6,8,10,12-13H2,1-3H3,(H2,26,27)/t20-/m0/s1
  • InChiKey: YPDGYNZOSZWZSK-FQEVSTJZSA-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 acetylcholinesterase (Yt blood group) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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
Echinococcus multilocularis carboxylesterase 5A 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) acetylcholinesterase 1 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
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
Echinococcus granulosus 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
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
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 (Yt blood group) 614 aa 510 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0319 1 1
Onchocerca volvulus 0.0319 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0319 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0092 0 0.5
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0319 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0319 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0319 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Trypanosoma brucei prostaglandin f synthase 0.0319 1 1
Loa Loa (eye worm) hypothetical protein 0.0319 1 1
Onchocerca volvulus 0.0319 1 1
Entamoeba histolytica aldose reductase, putative 0.0319 1 1
Echinococcus granulosus aldo keto reductase 0.0319 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0319 1 1
Onchocerca volvulus 0.0319 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0319 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Loa Loa (eye worm) oxidoreductase 0.0319 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0319 1 1
Echinococcus multilocularis aldo keto reductase 0.0319 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0319 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0092 0 0.5
Plasmodium falciparum aldehyde reductase, putative 0.0092 0 0.5
Schistosoma mansoni aldo-keto reductase 0.0319 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0319 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0319 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Schistosoma mansoni aldo-keto reductase 0.0319 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0319 1 1
Giardia lamblia Aldose reductase 0.0319 1 0.5
Onchocerca volvulus 0.0319 1 1
Loa Loa (eye worm) oxidoreductase 0.0319 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0319 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0319 1 1
Echinococcus granulosus hypothetical protein 0.0319 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0319 1 1
Loa Loa (eye worm) oxidoreductase 0.0319 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0319 1 1
Echinococcus granulosus aldehyde reductase 0.0226 0.5922 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0319 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0319 1 1
Echinococcus multilocularis aldo keto reductase 0.0319 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0319 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0319 1 1
Giardia lamblia Aldose reductase 0.0319 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0319 1 1
Entamoeba histolytica aldose reductase, putative 0.0319 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0226 0.5922 0.5922
Trypanosoma cruzi aldo-keto reductase 0.0319 1 1
Onchocerca volvulus 0.0319 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0319 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Onchocerca volvulus 0.0319 1 1
Echinococcus granulosus aldo keto reductase 0.0319 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0319 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0319 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0319 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0319 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0319 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0319 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0319 1 1
Toxoplasma gondii aldose reductase, putative 0.0319 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0319 1 1
Schistosoma mansoni pol-related 0.0319 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0319 1 1
Echinococcus multilocularis aldo keto reductase 0.0319 1 1
Loa Loa (eye worm) oxidoreductase 0.0319 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0319 1 1
Echinococcus granulosus aldo keto reductase 0.0319 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0319 1 1
Leishmania major aldo-keto reductase-like protein 0.0319 1 1
Plasmodium vivax aldehyde reductase, putative 0.0092 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Mycobacterium ulcerans oxidoreductase 0.0319 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0319 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0319 1 1
Echinococcus multilocularis aldehyde reductase 0.0226 0.5922 0.5922
Loa Loa (eye worm) oxidoreductase 0.0319 1 1
Echinococcus multilocularis aldo keto reductase 0.0319 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Entamoeba histolytica aldose reductase, putative 0.0319 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0319 1 1
Leishmania major prostaglandin f synthase, putative 0.0319 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.15 Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method ChEMBL. No reference

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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