Detailed information for compound 1682889

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.603 | Formula: C29H34N4O6
  • H donors: 2 H acceptors: 4 LogP: 6.28 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(/C=C/C(=O)NCCCNc2c3CCCCc3nc3c2cccc3)ccc1OCCCO[N+](=O)[O-]
  • InChi: 1S/C29H34N4O6/c1-37-27-20-21(12-14-26(27)38-18-7-19-39-33(35)36)13-15-28(34)30-16-6-17-31-29-22-8-2-4-10-24(22)32-25-11-5-3-9-23(25)29/h2,4,8,10,12-15,20H,3,5-7,9,11,16-19H2,1H3,(H,30,34)(H,31,32)/b15-13+
  • InChiKey: DDOBXWSLLJYUGD-FYWRMAATSA-N  


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
Electrophorus electricus Acetylcholinesterase Starlite/ChEMBL References
Equus caballus Cholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative 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) hypothetical 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
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 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 granulosus carboxylesterase 5A 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
Brugia malayi Carboxylesterase family 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
Echinococcus multilocularis 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
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Brugia malayi hypothetical protein 0.0028 0.126 0.126
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.126 0.126
Onchocerca volvulus 0.0028 0.126 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0.126 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.126 0.126
Loa Loa (eye worm) hypothetical protein 0.0028 0.126 0.126
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1085 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.126 0.126
Onchocerca volvulus 0.0028 0.126 0.5
Loa Loa (eye worm) carboxylesterase 0.0028 0.126 0.126
Loa Loa (eye worm) hypothetical protein 0.0025 0.1085 0.1085
Echinococcus multilocularis neuroligin 0.0028 0.126 0.126
Onchocerca volvulus 0.0028 0.126 0.5
Brugia malayi Carboxylesterase family protein 0.0164 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1085 0.5
Brugia malayi Carboxylesterase family protein 0.0028 0.126 0.126
Loa Loa (eye worm) carboxylesterase 0.0164 1 1
Echinococcus granulosus neuroligin 0.0028 0.126 0.126
Onchocerca volvulus 0.0028 0.126 0.5
Schistosoma mansoni acetylcholinesterase 0.0028 0.126 0.126
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1085 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0028 0.126 0.126
Brugia malayi Carboxylesterase family protein 0.0028 0.126 0.126
Loa Loa (eye worm) hypothetical protein 0.0028 0.126 0.126
Brugia malayi MH2 domain containing protein 0.0118 0.7072 0.7072
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.126 0.126
Brugia malayi Carboxylesterase family protein 0.0028 0.126 0.126
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1085 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0028 0.126 0.126
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.7072 0.7072
Loa Loa (eye worm) hypothetical protein 0.0028 0.126 0.126
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0028 0.126 0.126
Schistosoma mansoni gliotactin 0.0028 0.126 0.126
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1085 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0028 0.126 0.126
Brugia malayi Carboxylesterase family protein 0.0028 0.126 0.126
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Brugia malayi hypothetical protein 0.0016 0.0517 0.0517
Onchocerca volvulus 0.0028 0.126 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.7072 0.7072
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0028 0.126 0.126
Echinococcus granulosus BC026374 protein S09 family 0.0028 0.126 0.126
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1085 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.126 0.126
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0.126 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0028 0.126 0.126
Loa Loa (eye worm) carboxylesterase 0.0028 0.126 0.126
Loa Loa (eye worm) hypothetical protein 0.0028 0.126 0.126
Echinococcus multilocularis carboxylesterase 5A 0.0164 1 1
Brugia malayi hypothetical protein 0.0025 0.1085 0.1085
Echinococcus granulosus carboxylesterase 5A 0.0164 1 1
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.126 0.5
Schistosoma mansoni hypothetical protein 0.0011 0.0202 0.0202
Loa Loa (eye worm) hypothetical protein 0.0028 0.126 0.126
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.126 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0.126 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0202 0.0202
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0.126 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0028 0.126 0.126
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0202 0.0202
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1085 0.5
Leishmania major hypothetical protein, conserved 0.0025 0.1085 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 24.2 U/L Hepatotoxicity in ICR mouse assessed as serum ASAT level at 11.86 umol, id measured at 30 hrs (Rvb = 23.8 +/- 1.3 U/L) ChEMBL. 22512543
IC50 (binding) = 10.9 nM Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method ChEMBL. 22512543
IC50 (binding) = 17.7 nM Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method ChEMBL. 22512543
Inhibition (binding) Competitive inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate at 1 to 10 nM after 4 mins by Ellman's method ChEMBL. 22512543
Inhibition (binding) Mixed inhibition of eel AChE using acetylthiocholine iodide as substrate at 1 to 10 nM after 4 mins by Lineweaver-Burk plot analysis ChEMBL. 22512543

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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