Detailed information for compound 1736127

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 702.24 | Formula: C41H40ClN5O4
  • H donors: 2 H acceptors: 4 LogP: 4.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1C/C(=C\c2ccccc2Cl)/C(=O)[C@@]2(C1)C[C@@H]1N([C@]32C(=O)Nc2c3cccc2)CCC1)C[C@H]1C[C@@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2
  • InChi: 1S/C41H40ClN5O4/c42-32-14-4-1-9-25(32)19-26-23-45(35(48)21-27-20-28-10-7-17-46(28)40(27)30-12-2-5-15-33(30)43-37(40)50)24-39(36(26)49)22-29-11-8-18-47(29)41(39)31-13-3-6-16-34(31)44-38(41)51/h1-6,9,12-16,19,27-29H,7-8,10-11,17-18,20-24H2,(H,43,50)(H,44,51)/b26-19+/t27-,28-,29-,39+,40-,41+/m1/s1
  • InChiKey: NDMFPONKHVEFKT-JLOSPDJYSA-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 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
Echinococcus granulosus acetylcholinesterase 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 multilocularis 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
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
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
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
Brugia malayi Carboxylesterase family protein 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
Loa Loa (eye worm) hypothetical 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Cholinesterase   574 aa 573 aa 26.4 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Echinococcus granulosus BC026374 protein S09 family Cholinesterase   574 aa 642 aa 34.4 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 472 aa 27.5 %
Echinococcus multilocularis BC026374 protein (S09 family) Cholinesterase   574 aa 636 aa 34.9 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 549 aa 29.5 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Echinococcus multilocularis neuroligin Cholinesterase   574 aa 493 aa 26.2 %
Onchocerca volvulus Cholinesterase   574 aa 586 aa 27.1 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Cholinesterase   574 aa 547 aa 29.4 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Cholinesterase   574 aa 590 aa 25.1 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Cholinesterase   574 aa 560 aa 29.3 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Loa Loa (eye worm) hypothetical protein Cholinesterase   574 aa 520 aa 27.1 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.6316 1 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0192 0.0045 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.6316 1 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0192 0.0045 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0192 0.0045 0.5
Loa Loa (eye worm) carboxylesterase 0.0164 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.082 0.1067 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0192 0.0045 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0192 0.0045 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.6316 1 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0192 0.0045 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.6316 1 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0192 0.0045 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0 0.5
Leishmania major dihydroorotate dehydrogenase 0.0192 0.0045 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.082 0.1067 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.6316 1 1
Entamoeba histolytica fatty acid elongase, putative 0.082 0.1067 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.6316 1 1
Entamoeba histolytica fatty acid elongase, putative 0.082 0.1067 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0192 0.0045 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0164 0 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.6316 1 1
Entamoeba histolytica fatty acid elongase, putative 0.082 0.1067 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0192 0.0045 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.74 uM Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry ChEMBL. 23454132
IC50 (binding) = 13.64 uM Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry ChEMBL. 23454132

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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