Detailed information for compound 215689

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.319 | Formula: C26H26Br2N4
  • H donors: 2 H acceptors: 0 LogP: 6.21 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 2
  • SMILES: c1cc2C[n+]3ccc(cc3)NCc3ccc(CNc4cc[n+](Cc(c1)c2)cc4)cc3.[Br-].[Br-]
  • InChi: 1S/C26H24N4.2BrH/c1-2-23-16-24(3-1)20-30-14-10-26(11-15-30)28-18-22-6-4-21(5-7-22)17-27-25-8-12-29(19-23)13-9-25;;/h1-16H,17-20H2;2*1H
  • InChiKey: PWFUPKSZVXCLNR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Acetylcholinesterase Starlite/ChEMBL References
Equus caballus Butyrylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus multilocularis 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 granulosus 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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative 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
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 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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   613 aa 627 aa 34.0 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 491 aa 26.7 %
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Onchocerca volvulus Acetylcholinesterase   613 aa 552 aa 31.3 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   613 aa 627 aa 33.8 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 569 aa 31.3 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   613 aa 601 aa 23.6 %
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   613 aa 564 aa 30.3 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 561 aa 24.6 %
Onchocerca volvulus Acetylcholinesterase   613 aa 613 aa 26.8 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   613 aa 534 aa 23.2 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   613 aa 527 aa 32.3 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 573 aa 26.5 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   613 aa 511 aa 39.9 %
Onchocerca volvulus Acetylcholinesterase   613 aa 565 aa 26.0 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   613 aa 572 aa 41.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0.0659 0.0744
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0129 0.7627 0.7469
Echinococcus granulosus Excitatory amino acid transporter 0.0129 0.7627 0.7469
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.291 0.244
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0.0659 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0057 0.269 0.2252
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0057 0.269 0.2206
Treponema pallidum glutamate transporter 0.0057 0.269 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0028 0.0659 0.01
Brugia malayi Metabotropic glutamate receptor precursor. 0.005 0.2181 0.1713
Echinococcus multilocularis excitatory amino acid transporter 2 0.0129 0.7627 0.7469
Echinococcus granulosus Excitatory amino acid transporter 0.0129 0.7627 0.7469
Brugia malayi Carboxylesterase family protein 0.0028 0.0659 0.01
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0028 0.0659 0.004
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0028 0.0659 0.004
Treponema pallidum glutamate/aspartate transporter 0.0057 0.269 1
Brugia malayi Carboxylesterase family protein 0.0028 0.0659 0.01
Schistosoma mansoni acetylcholinesterase 0.0028 0.0659 0.01
Echinococcus granulosus sodium:dicarboxylate symporter 0.0129 0.7627 0.7469
Echinococcus multilocularis Excitatory amino acid transporter 0.0129 0.7627 0.7469
Schistosoma mansoni BC026374 protein (S09 family) 0.0028 0.0659 0.01
Echinococcus multilocularis neutral amino acid transporter A 0.0129 0.7627 0.7469
Echinococcus granulosus neutral amino acid transporter A 0.0129 0.7627 0.7469
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0.0659 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0659 0.0659
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0659 0.01
Echinococcus multilocularis neutral amino acid transporter A 0.0129 0.7627 0.7469
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0057 0.269 0.2206
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0129 0.7627 0.7469
Loa Loa (eye worm) hypothetical protein 0.0028 0.0659 0.0659
Echinococcus granulosus BC026374 protein S09 family 0.0028 0.0659 0.004
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0052 0.2345 0.1888
Echinococcus granulosus carboxylesterase 5A 0.0164 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0028 0.0659 0.004
Echinococcus granulosus neuroligin 0.0028 0.0659 0.004
Echinococcus granulosus metabotropic glutamate receptor 2 0.0042 0.1669 0.1117
Loa Loa (eye worm) hypothetical protein 0.0028 0.0659 0.0659
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0129 0.7627 1
Echinococcus granulosus neutral amino acid transporter 0.0129 0.7627 0.7469
Chlamydia trachomatis neutral amino acid transporter 0.0057 0.269 0.3442
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.0129 0.7627 0.7469
Echinococcus multilocularis neutral amino acid transporter A 0.0129 0.7627 0.7469
Brugia malayi ATP-citrate synthase 0.0061 0.2934 0.2511
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.291 0.244
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0659 0.01
Loa Loa (eye worm) ATP-citrate synthase 0.0061 0.2934 0.2934
Brugia malayi Carboxylesterase family protein 0.0028 0.0659 0.01
Echinococcus granulosus neutral amino acid transporter A 0.0129 0.7627 0.7469
Toxoplasma gondii ATP-citrate lyase, putative 0.0061 0.2934 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.0129 0.7627 0.7469
Echinococcus multilocularis excitatory amino acid transporter 2 0.0129 0.7627 0.7469
Schistosoma mansoni metabotropic glutamate receptor 0.0042 0.1669 0.1171
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0.0659 0.5
Chlamydia trachomatis glutamate symporter 0.0129 0.7627 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0659 0.0659
Loa Loa (eye worm) hypothetical protein 0.0028 0.0659 0.0659
Schistosoma mansoni gliotactin 0.0028 0.0659 0.01
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Brugia malayi Excitatory amino acid transporter 0.0129 0.7627 0.7485
Loa Loa (eye worm) glutamate receptor 0.005 0.2181 0.2181
Echinococcus granulosus excitatory amino acid transporter 2 0.0129 0.7627 0.7469
Echinococcus multilocularis carboxylesterase 5A 0.0164 1 1
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0028 0.0659 0.004
Echinococcus granulosus excitatory amino acid transporter 3 0.0129 0.7627 0.7469
Loa Loa (eye worm) excitatory amino acid transporter 0.0129 0.7627 0.7627
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0042 0.1617 0.1115
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0129 0.7627 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.291 0.291
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0659 0.01
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0129 0.7627 1
Loa Loa (eye worm) carboxylesterase 0.0028 0.0659 0.0659
Echinococcus multilocularis neuroligin 0.0028 0.0659 0.004
Loa Loa (eye worm) carboxylesterase 0.0028 0.0659 0.0659
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0042 0.1669 0.1117
Loa Loa (eye worm) hypothetical protein 0.0028 0.0659 0.0659
Brugia malayi Carboxylesterase family protein 0.0028 0.0659 0.01
Loa Loa (eye worm) carboxylesterase 0.0164 1 1
Brugia malayi hypothetical protein 0.0028 0.0659 0.01
Schistosoma mansoni ATP-citrate synthase 0.0051 0.2295 0.1834
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0028 0.0659 0.004
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 1 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0129 0.7627 0.7469
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0659 0.0744
Brugia malayi Carboxylesterase family protein 0.0164 1 1
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0129 0.7627 0.7485
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0057 0.269 0.2252
Loa Loa (eye worm) hypothetical protein 0.0028 0.0659 0.0659
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0659 0.0744

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.85 uM Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay ChEMBL. 21417225
IC50 (binding) = 3.9 uM Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay ChEMBL. 21417225
IC50 (binding) = 24.8 uM Ex vivo inhibitory activity against human choline kinase was determined ChEMBL. 12904080
IC50 (binding) = 24.8 uM Ex vivo inhibitory activity against human choline kinase was determined ChEMBL. 12904080
IC50 (functional) = 58.6 uM In vitro inhibition of proliferation in ras transformed cells on the HT-29 (Human tumour) cell line ChEMBL. 12904080
IC50 (functional) = 58.6 uM In vitro inhibition of proliferation in ras transformed cells on the HT-29 (Human tumour) cell line ChEMBL. 12904080

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.