Detailed information for compound 1907512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 622.392 | Formula: C34H26Br2N2
  • H donors: 0 H acceptors: 0 LogP: 10.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: c1ccc2c(c1)c1ccccc1[n+](c2)Cc1ccc(cc1)C[n+]1cc2ccccc2c2c1cccc2.[Br-].[Br-]
  • InChi: 1S/C34H26N2.2BrH/c1-3-11-29-27(9-1)23-35(33-15-7-5-13-31(29)33)21-25-17-19-26(20-18-25)22-36-24-28-10-2-4-12-30(28)32-14-6-8-16-34(32)36;;/h1-20,23-24H,21-22H2;2*1H/q+2;;/p-2
  • InChiKey: JNTRESZWZUEBDP-UHFFFAOYSA-L  


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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
Brugia malayi Carboxylesterase family protein 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
Echinococcus granulosus acetylcholinesterase 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 carboxylesterase 5A 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
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 Acetylcholinesterase   633 aa 648 aa 25.3 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Butyrylcholinesterase   602 aa 554 aa 35.9 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Onchocerca volvulus Putative nuclear protein Butyrylcholinesterase   602 aa 573 aa 41.4 %
Onchocerca volvulus Butyrylcholinesterase   602 aa 551 aa 30.1 %
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Onchocerca volvulus Butyrylcholinesterase   602 aa 578 aa 25.4 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Mastin 0.0056 0.0192 0.0384
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.0192 0.0192
Onchocerca volvulus 0.0056 0.0192 0.0035
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0056 0.0192 0.0192
Echinococcus multilocularis transmembrane protease serine 3 0.0056 0.0192 0.0384
Echinococcus granulosus enteropeptidase 0.0056 0.0192 0.0384
Toxoplasma gondii hypothetical protein 0.014 0.1656 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0332 0.4997 0.5069
Echinococcus multilocularis glycoprotein Antigen 5 0.0056 0.0192 0.0384
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.0192 0.0192
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.0192 0.0192
Echinococcus multilocularis carbonic anhydrase 0.014 0.1656 0.3315
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0056 0.0192 0.0195
Echinococcus multilocularis acetylcholinesterase 0.0246 0.3492 0.6988
Brugia malayi Trypsin family protein 0.061 0.9856 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0192 0.0195
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0061 0.0264 0.0264
Onchocerca volvulus 0.0554 0.8872 0.8985
Onchocerca volvulus 0.0056 0.0192 0.0035
Schistosoma mansoni carbonic anhydrase-related 0.014 0.1656 0.1656
Echinococcus granulosus carbonic anhydrase 0.014 0.1656 0.3315
Loa Loa (eye worm) hypothetical protein 0.0056 0.0192 0.0195
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0056 0.0192 0.0035
Schistosoma mansoni carbonic anhydrase-related 0.014 0.1656 0.1656
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0056 0.0192 0.0384
Loa Loa (eye worm) hypothetical protein 0.014 0.1656 0.1681
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0332 0.4997 0.4997
Brugia malayi Carboxylesterase family protein 0.0246 0.3492 0.3438
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.0192 0.0192
Echinococcus multilocularis Mastin 0.0056 0.0192 0.0384
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.014 0.1656 0.1546
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0332 0.4997 1
Schistosoma mansoni carbonic anhydrase-related 0.014 0.1656 0.1656
Echinococcus multilocularis carbonic anhydrase II 0.0332 0.4997 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.014 0.1656 0.1681
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.0192 0.0192
Schistosoma mansoni hypothetical protein 0.014 0.1656 0.1656
Brugia malayi Trypsin family protein 0.0056 0.0192 0.0035
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.014 0.1656 0.1546
Loa Loa (eye worm) carboxylesterase 0.0246 0.3492 0.3543
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0246 0.3492 0.3492
Loa Loa (eye worm) hypothetical protein 0.061 0.9856 1
Echinococcus granulosus carboxylesterase 5A 0.0246 0.3492 0.6988
Loa Loa (eye worm) carbonic anhydrase 3 0.0332 0.4997 0.5069
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.0192 0.0192
Trypanosoma brucei carbonic anhydrase-like protein 0.0332 0.4997 0.5
Loa Loa (eye worm) trypsin family protein 0.0056 0.0192 0.0195
Echinococcus multilocularis enteropeptidase 0.0056 0.0192 0.0384
Echinococcus multilocularis carbonic anhydrase 0.014 0.1656 0.3315
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0332 0.4997 0.4989
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0056 0.0192 0.0192
Brugia malayi Trypsin family protein 0.0056 0.0192 0.0035
Loa Loa (eye worm) hypothetical protein 0.0056 0.0192 0.0195
Echinococcus granulosus acetylcholinesterase 0.0246 0.3492 0.6988
Loa Loa (eye worm) hypothetical protein 0.0054 0.0157 0.016
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0054 0.0157 0.5
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0056 0.0192 0.0384
Schistosoma mansoni carbonic anhydrase 0.014 0.1656 0.1656
Loa Loa (eye worm) TK/ROR protein kinase 0.0054 0.0157 0.016
Schistosoma mansoni hypothetical protein 0.0056 0.0192 0.0192
Brugia malayi Trypsin family protein 0.0056 0.0192 0.0035
Loa Loa (eye worm) hypothetical protein 0.0246 0.3492 0.3543
Echinococcus granulosus acetylcholinesterase 0.0246 0.3492 0.6988
Echinococcus granulosus transmembrane protease serine 3 0.0056 0.0192 0.0384
Mycobacterium ulcerans hypothetical protein 0.0056 0.0192 0.5
Schistosoma mansoni hypothetical protein 0.0054 0.0157 0.0157
Loa Loa (eye worm) acetylcholinesterase 1 0.0246 0.3492 0.3543
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0056 0.0192 0.0192
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0332 0.4997 0.4989
Echinococcus granulosus glycoprotein Antigen 5 0.0056 0.0192 0.0384
Leishmania major carbonic anhydrase-like protein 0.0332 0.4997 1
Echinococcus multilocularis acetylcholinesterase 0.0246 0.3492 0.6988
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0056 0.0192 0.0384
Echinococcus multilocularis tissue type plasminogen activator 0.0054 0.0157 0.0315
Loa Loa (eye worm) hypothetical protein 0.0056 0.0192 0.0195
Onchocerca volvulus 0.0056 0.0192 0.0035
Onchocerca volvulus 0.0056 0.0192 0.0035
Echinococcus granulosus carbonic anhydrase II 0.0332 0.4997 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.0192 0.0192
Echinococcus multilocularis carboxylesterase 5A 0.0246 0.3492 0.6988
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.0192 0.0192
Brugia malayi hypothetical protein 0.0056 0.0192 0.0035
Echinococcus multilocularis carbonic anhydrase 0.014 0.1656 0.3315
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.005 0.0071 0.0072
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.0192 0.0192
Echinococcus granulosus carbonic anhydrase 0.014 0.1656 0.3315
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.014 0.1656 0.1546
Schistosoma mansoni hypothetical protein 0.0056 0.0192 0.0192
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0056 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.014 0.1656 0.1681
Brugia malayi Trypsin-like protease protein 5 0.0056 0.0192 0.0035
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.061 0.9856 0.9856
Loa Loa (eye worm) hypothetical protein 0.014 0.1656 0.1681
Brugia malayi Carboxylesterase family protein 0.0246 0.3492 0.3438
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0056 0.0192 0.0384
Loa Loa (eye worm) hypothetical protein 0.061 0.9856 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0332 0.4997 0.4997
Echinococcus granulosus tissue type plasminogen activator 0.0054 0.0157 0.0315
Onchocerca volvulus 0.061 0.9856 1
Echinococcus granulosus carbonic anhydrase 0.014 0.1656 0.3315
Loa Loa (eye worm) hypothetical protein 0.0246 0.3492 0.3543
Onchocerca volvulus 0.0056 0.0192 0.0035
Plasmodium falciparum carbonic anhydrase 0.014 0.1656 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.014 0.1656 0.1546
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0056 0.0192 0.0192
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0332 0.4997 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.014 0.1656 0.1546

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.057 uM Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis ChEMBL. 592327
Ki (binding) = 0.18 uM Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis ChEMBL. 592327
Ki (binding) = 0.23 uM Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis ChEMBL. 592327
Ki (binding) = 0.71 uM Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis ChEMBL. 592327

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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