Detailed information for compound 1849990

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.679 | Formula: C33H37N5O2
  • H donors: 4 H acceptors: 3 LogP: 7.45 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CNC(=O)c1ccccc1Nc1cccc(c1C)C)NCCCNc1c2CCCCc2nc2c1cccc2
  • InChi: 1S/C33H37N5O2/c1-22-11-9-18-27(23(22)2)37-30-17-8-5-14-26(30)33(40)36-21-31(39)34-19-10-20-35-32-24-12-3-6-15-28(24)38-29-16-7-4-13-25(29)32/h3,5-6,8-9,11-12,14-15,17-18,37H,4,7,10,13,16,19-21H2,1-2H3,(H,34,39)(H,35,38)(H,36,40)
  • InChiKey: OOLYGGOEVPIMQJ-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
Torpedo californica Acetylcholinesterase Starlite/ChEMBL No 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
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
Loa Loa (eye worm) acetylcholinesterase 1 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 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
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
Echinococcus multilocularis acetylcholinesterase 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 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) 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
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   586 aa 648 aa 32.6 %
Onchocerca volvulus Acetylcholinesterase   586 aa 612 aa 25.5 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   586 aa 551 aa 40.7 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 571 aa 25.0 %
Schistosoma mansoni gliotactin Acetylcholinesterase   586 aa 474 aa 31.6 %
Echinococcus granulosus neuroligin Acetylcholinesterase   586 aa 493 aa 21.5 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 509 aa 24.8 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Acetylcholinesterase   586 aa 577 aa 33.6 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 592 aa 28.0 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   586 aa 487 aa 23.0 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 480 aa 24.6 %
Onchocerca volvulus Acetylcholinesterase   586 aa 562 aa 25.1 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 546 aa 29.3 %
Onchocerca volvulus Acetylcholinesterase   586 aa 564 aa 29.4 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   586 aa 602 aa 24.4 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   586 aa 535 aa 31.4 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   586 aa 552 aa 37.7 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   586 aa 588 aa 28.1 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   586 aa 643 aa 32.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0731 1 0.5
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0658 0.8903 0.8812
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0731 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0731 1 0.5
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0658 0.8903 0.8812
Echinococcus multilocularis lysosomal protective protein 0.0731 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0731 1 0.5
Echinococcus granulosus lysosomal protective protein 0.0731 1 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0731 1 1
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0731 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0731 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0731 1 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0731 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0123 0.0768 0.0768
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0731 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0731 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0731 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 47.5 nM Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2 ChEMBL. No reference
IC50 (binding) = 87.3 nM Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans 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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