Detailed information for compound 305628

Basic information

Technical information
  • TDR Targets ID: 305628
  • Name: ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl )methyl]azaniumyl]hexanoyl-methylamino]octyl- methylamino]-6-oxohexyl]-methyl-[(2-methylphe nyl)methyl]azanium
  • MW: 693.1 | Formula: C44H76N4O2++
  • H donors: 0 H acceptors: 2 LogP: 8.3 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[N+](Cc1ccccc1C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1C)(CC)C)C)C)C
  • InChi: 1S/C44H76N4O2/c1-9-47(7,37-41-29-21-19-27-39(41)3)35-25-15-17-31-43(49)45(5)33-23-13-11-12-14-24-34-46(6)44(50)32-18-16-26-36-48(8,10-2)38-42-30-22-20-28-40(42)4/h19-22,27-30H,9-18,23-26,31-38H2,1-8H3/q+2
  • InChiKey: DZYFZMCXVUMBKW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl-[6-[8-[6-[ethyl-methyl-(o-tolylmethyl)ammonio]hexanoyl-methyl-amino]octyl-methyl-amino]-6-oxo-hexyl]-methyl-(o-tolylmethyl)ammonium
  • ethyl-[6-[8-[[6-[ethyl-methyl-(o-tolylmethyl)ammonio]-1-oxohexyl]-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-(o-tolylmethyl)ammonium
  • ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methyl-amino]octyl-methyl-amino]-6-oxo-hexyl]-methyl-[(2-methylphenyl)methyl]azanium
  • ethyl-[6-[8-[6-[ethyl-methyl-(2-methylbenzyl)ammonio]hexanoyl-methyl-amino]octyl-methyl-amino]-6-keto-hexyl]-methyl-(2-methylbenzyl)ammonium
  • ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]ammonio]hexanoyl-methyl-amino]octyl-methyl-amino]-6-oxo-hexyl]-methyl-[(2-methylphenyl)methyl]ammonium
  • ethyl-[6-[8-[[6-[ethyl-methyl-[(2-methylphenyl)methyl]ammonio]-1-oxohexyl]-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]ammonium

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References
Homo sapiens butyrylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical 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 carboxylesterase 5A 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
Schistosoma japonicum Acetylcholinesterase 1 precursor, 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
Brugia malayi Carboxylesterase family 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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis serotonin receptor 0.004 0.2253 0.2085
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.004 0.2253 0.1991
Onchocerca volvulus 0.004 0.2253 1
Echinococcus multilocularis neuropeptides capa receptor 0.004 0.2253 0.2085
Brugia malayi hypothetical protein 0.004 0.2253 0.1991
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.1449 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus granulosus 7TM GPCR rhodopsin 0.004 0.2253 0.2085
Onchocerca volvulus 0.004 0.2253 1
Echinococcus granulosus somatostatin receptor 0.004 0.2253 0.2085
Schistosoma mansoni adenoreceptor 0.004 0.2253 0.2253
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.1733 0.1445
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus multilocularis G-protein coupled receptor, putative 0.004 0.2253 0.2085
Schistosoma mansoni growth hormone secretagogue receptor 0.004 0.2253 0.2253
Echinococcus granulosus neuropeptide Y receptor 0.004 0.2253 0.2085
Echinococcus granulosus rhodopsin orphan GPCR 0.004 0.2253 0.2085
Brugia malayi GnHR receptor homolog 0.004 0.2253 0.1991
Echinococcus granulosus neuropeptide FF receptor 2 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus multilocularis rhodopsin orphan GPCR 0.004 0.2253 0.2085
Brugia malayi Dopamine receptor protein 2 0.004 0.2253 0.1991
Echinococcus granulosus neuropeptides capa receptor 0.004 0.2253 0.2085
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.004 0.2253 0.2253
Schistosoma mansoni amine GPCR 0.004 0.2253 0.2253
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Loa Loa (eye worm) carboxylesterase 0.0164 1 1
Loa Loa (eye worm) carboxylesterase 0.0028 0.1449 0.1152
Echinococcus multilocularis rhodopsin orphan GPCR 0.004 0.2253 0.2085
Echinococcus multilocularis biogenic amine (5HT) receptor 0.004 0.2253 0.2085
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 1 1
Trichomonas vaginalis ribonuclease H1, putative 0.0022 0.1084 0.7149
Echinococcus multilocularis orexin receptor type 2 0.004 0.2253 0.2085
Schistosoma mansoni BC026374 protein (S09 family) 0.0028 0.1449 0.1449
Brugia malayi hypothetical protein 0.004 0.2253 0.1991
Echinococcus granulosus para nitrobenzyl esterase 0.0028 0.1449 0.1263
Loa Loa (eye worm) hypothetical protein 0.0028 0.1449 0.1152
Schistosoma mansoni neuropeptide f receptor 76f 0.004 0.2253 0.2253
Schistosoma mansoni neuropeptide receptor 0.004 0.2253 0.2253
Echinococcus granulosus cpg binding protein 0.0034 0.1848 0.1671
Echinococcus multilocularis fmrfamide receptor 0.004 0.2253 0.2085
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0022 0.1084 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2932 0.2778
Brugia malayi hypothetical protein 0.004 0.2253 0.1991
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0336 0.0126
Trypanosoma brucei unspecified product 0.0024 0.12 0.0309
Brugia malayi hypothetical protein 0.004 0.2253 0.1991
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.004 0.2253 0.2085
Echinococcus granulosus rhodopsin orphan GPCR 0.004 0.2253 0.2085
Schistosoma mansoni hypothetical protein 0.004 0.2253 0.2253
Echinococcus multilocularis BC026374 protein (S09 family) 0.0028 0.1449 0.1263
Brugia malayi ORL1-like opioid receptor 0.004 0.2253 0.1991
Echinococcus multilocularis neuropeptide receptor A26 0.004 0.2253 0.2085
Onchocerca volvulus 0.004 0.2253 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0.1449 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2932 0.2932
Onchocerca volvulus Neuropeptide F receptor homolog 0.004 0.2253 1
Brugia malayi putative neuropeptide receptor NPR1 0.004 0.2253 0.1991
Trypanosoma brucei RNA helicase, putative 0.0082 0.4861 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.1449 0.1152
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Onchocerca volvulus 0.0028 0.1449 0.3121
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0.1449 0.5
Echinococcus granulosus neuropeptide receptor A26 0.004 0.2253 0.2085
Brugia malayi Carboxylesterase family protein 0.0164 1 1
Brugia malayi AKH receptor 0.004 0.2253 0.1991
Echinococcus multilocularis neuropeptide FF receptor 2 0.004 0.2253 0.2085
Brugia malayi neuropeptide F receptor 0.004 0.2253 0.1991
Brugia malayi RE15519p 0.004 0.2253 0.1991
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Schistosoma mansoni peptide (allatostatin)-like receptor 0.004 0.2253 0.2253
Echinococcus granulosus neuropeptide receptor 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2932 0.2778
Echinococcus granulosus g protein coupled receptor 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Giardia lamblia Ribonuclease H 0.0022 0.1084 0.5
Onchocerca volvulus 0.0028 0.1449 0.3121
Schistosoma mansoni hypothetical protein 0.004 0.2253 0.2253
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus multilocularis neuropeptide receptor 0.004 0.2253 0.2085
Schistosoma mansoni gliotactin 0.0028 0.1449 0.1449
Brugia malayi Tachykinin-like peptides receptor 99D 0.004 0.2253 0.1991
Schistosoma mansoni neuroligin 3 (S09 family) 0.0028 0.1449 0.1449
Schistosoma mansoni biogenic amine (dopamine) receptor 0.004 0.2253 0.2253
Onchocerca volvulus 0.004 0.2253 1
Brugia malayi neuropeptide F receptor 0.004 0.2253 0.1991
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Onchocerca volvulus 0.004 0.2253 1
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.12 0.0309
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0028 0.1449 0.1263
Onchocerca volvulus 0.004 0.2253 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Brugia malayi RNase H family protein 0.0022 0.1084 0.0781
Brugia malayi larval opioid receptor 0.004 0.2253 0.1991
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus multilocularis para nitrobenzyl esterase 0.0028 0.1449 0.1263
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Schistosoma mansoni phosphoglucomutase 0.0022 0.1084 0.1084
Brugia malayi hypothetical protein 0.0028 0.1449 0.1159
Schistosoma mansoni neuropeptide F-like receptor 0.004 0.2253 0.2253
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.004 0.2253 0.2085
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0212 0.0212
Leishmania major ribonuclease H1, putative 0.0022 0.1084 0.5
Onchocerca volvulus 0.0028 0.1449 0.3121
Brugia malayi hypothetical protein 0.004 0.2253 0.1991
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0.1449 0.5
Echinococcus multilocularis neuropeptide s receptor 0.004 0.2253 0.2085
Onchocerca volvulus 0.004 0.2253 1
Schistosoma mansoni biogenic amine receptor 0.004 0.2253 0.2253
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.004 0.2253 0.2085
Echinococcus multilocularis fmrfamide receptor 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus granulosus rhodopsin orphan GPCR 0.004 0.2253 0.2085
Brugia malayi hypothetical protein 0.004 0.2253 0.1991
Brugia malayi putative neuropeptide receptor 0.004 0.2253 0.1991
Echinococcus multilocularis neuropeptide Y receptor 0.004 0.2253 0.2085
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Schistosoma mansoni myosin xvIII 0.004 0.2253 0.2253
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.2932 0.2686
Brugia malayi sulfakinin receptor protein 0.004 0.2253 0.1991
Brugia malayi RNase H family protein 0.0022 0.1084 0.0781
Echinococcus granulosus neuroligin 0.0028 0.1449 0.1263
Echinococcus granulosus thyrotropin releasing hormone receptor 0.004 0.2253 0.2085
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.004 0.2253 0.2253
Echinococcus multilocularis serotonin receptor 0.004 0.2253 0.2085
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.004 0.2253 0.2253
Echinococcus granulosus neuropeptide Y receptor 0.004 0.2253 0.2085
Toxoplasma gondii histone lysine methyltransferase SET1 0.0061 0.3542 1
Echinococcus granulosus biogenic amine 5HT receptor 0.004 0.2253 0.2085
Echinococcus granulosus rhodopsin orphan GPCR 0.004 0.2253 0.2085
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus granulosus g-protein coupled receptor 0.004 0.2253 0.2085
Echinococcus granulosus BC026374 protein S09 family 0.0028 0.1449 0.1263
Echinococcus multilocularis neuropeptides capa receptor 0.004 0.2253 0.2085
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2932 0.2932
Schistosoma mansoni rhodopsin-like orphan GPCR 0.004 0.2253 0.2253
Loa Loa (eye worm) hypothetical protein 0.0028 0.1449 0.1152
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.004 0.2253 0.1991
Echinococcus multilocularis g protein coupled receptor 0.004 0.2253 0.2085
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.1449 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.004 0.2253 0.2085
Echinococcus granulosus ribonuclease H1 0.0022 0.1084 0.089
Echinococcus granulosus G protein coupled receptor 139 0.004 0.2253 0.2085
Brugia malayi Serotonin/octopamine receptor family protein 7 0.004 0.2253 0.1991
Echinococcus granulosus peptide allatostatin:somatostatin 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus granulosus tm gpcr rhodopsin 0.004 0.2253 0.2085
Treponema pallidum ribonuclease H (rnhA) 0.0022 0.1084 0.5
Echinococcus granulosus neuropeptide receptor 0.004 0.2253 0.2085
Schistosoma mansoni neuropeptide receptor 0.004 0.2253 0.2253
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.004 0.2253 0.2253
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.004 0.2253 0.2253
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.004 0.2253 0.2253
Loa Loa (eye worm) G-protein coupled receptor 0.004 0.2253 0.1984
Schistosoma mansoni opsin-like receptor 0.004 0.2253 0.2253
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.004 0.2253 0.2085
Echinococcus granulosus serotonin receptor 0.004 0.2253 0.2085
Echinococcus granulosus rhodopsin orphan GPCR 0.004 0.2253 0.2085
Echinococcus granulosus allatostatin A receptor 0.004 0.2253 0.2085
Schistosoma mansoni biogenic amine (dopamine) receptor 0.004 0.2253 0.2253
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.004 0.2253 0.2085
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0028 0.1449 0.1263
Echinococcus granulosus dro:myosuppressin receptor 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Loa Loa (eye worm) follicle stimulating hormone receptor 0.004 0.2253 0.1984
Brugia malayi hypothetical protein 0.004 0.2253 0.1991
Loa Loa (eye worm) TYRA-2 protein 0.004 0.2253 0.1984
Echinococcus multilocularis tachykinin peptides receptor 99D 0.004 0.2253 0.2085
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0.1449 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.004 0.2253 0.2085
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.004 0.2253 0.1984
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.12 0.0309
Echinococcus multilocularis g protein coupled receptor 0.004 0.2253 0.2085
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.004 0.2253 0.2085
Brugia malayi Serotonin receptor 0.004 0.2253 0.1991
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus granulosus rhodopsin orphan GPCR 0.004 0.2253 0.2085
Echinococcus granulosus neuropeptides capa receptor 0.004 0.2253 0.2085
Loa Loa (eye worm) neuropeptide F receptor 0.004 0.2253 0.1984
Schistosoma mansoni hypothetical protein 0.004 0.2253 0.2253
Echinococcus multilocularis sex peptide receptor 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.0028 0.1449 0.1152
Onchocerca volvulus 0.004 0.2253 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.004 0.2253 0.2253
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Brugia malayi hypothetical protein 0.004 0.2253 0.1991
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Onchocerca volvulus 0.004 0.2253 1
Schistosoma mansoni acetylcholinesterase 0.0028 0.1449 0.1449
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Loa Loa (eye worm) hypothetical protein 0.0028 0.1449 0.1152
Schistosoma mansoni cpg binding protein 0.0034 0.1848 0.1848
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.004 0.2253 0.2085
Schistosoma mansoni amine GPCR 0.004 0.2253 0.2253
Schistosoma mansoni phosphoglucomutase 0.0022 0.1084 0.1084
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0336 0.0126
Schistosoma mansoni rhodopsin-like orphan GPCR 0.004 0.2253 0.2253
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.004 0.2253 0.1984
Brugia malayi gonadotropin-releasing hormone receptor 2 0.004 0.2253 0.1991
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Brugia malayi hypothetical protein 0.004 0.2253 0.1991
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.004 0.2253 1
Echinococcus multilocularis ribonuclease H1 0.0022 0.1084 0.089
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.004 0.2253 0.2085
Echinococcus granulosus biogenic amine 5HT receptor 0.004 0.2253 0.2085
Trypanosoma cruzi ribonuclease H1, putative 0.0022 0.1084 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus multilocularis g protein coupled receptor 0.004 0.2253 0.2085
Brugia malayi G-protein coupled receptor 0.004 0.2253 0.1991
Echinococcus granulosus hypothetical protein 0.004 0.2253 0.2085
Echinococcus granulosus carboxylesterase 5A 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Schistosoma mansoni rhodopsin-like orphan GPCR 0.004 0.2253 0.2253
Echinococcus granulosus alpha 1A adrenergic receptor 0.004 0.2253 0.2085
Schistosoma mansoni histamine h1 receptor 0.004 0.2253 0.2253
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2932 0.2778
Brugia malayi hypothetical protein 0.004 0.2253 0.1991
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.12 0.0309
Onchocerca volvulus 0.0032 0.1733 0.5551
Loa Loa (eye worm) G-protein coupled receptor 0.004 0.2253 0.1984
Echinococcus multilocularis rhodopsin orphan GPCR 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus granulosus orexin receptor type 2 0.004 0.2253 0.2085
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.004 0.2253 0.2085
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.004 0.2253 0.1984
Schistosoma mansoni alpha-1 adrenergic receptor 0.004 0.2253 0.2253
Echinococcus multilocularis g-protein coupled receptor 0.004 0.2253 0.2085
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0068 0.4 0.4
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.004 0.2253 0.2253
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.004 0.2253 0.1991
Schistosoma mansoni amine GPCR 0.004 0.2253 0.2253
Echinococcus multilocularis rhodopsin orphan GPCR 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.004 0.2253 0.2085
Onchocerca volvulus 0.004 0.2253 1
Onchocerca volvulus 0.004 0.2253 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.2932 0.2692
Schistosoma mansoni biogenic amine receptor 0.004 0.2253 0.2253
Echinococcus multilocularis neuroligin 0.0028 0.1449 0.1263
Brugia malayi G-protein coupled receptor 0.004 0.2253 0.1991
Echinococcus granulosus tm gpcr rhodopsin 0.004 0.2253 0.2085
Trypanosoma cruzi ribonuclease H1, putative 0.0022 0.1084 0.5
Echinococcus multilocularis cpg binding protein 0.0034 0.1848 0.1671
Brugia malayi CXXC zinc finger family protein 0.0032 0.1733 0.1453
Echinococcus multilocularis rhodopsin orphan GPCR 0.004 0.2253 0.2085
Schistosoma mansoni biogenic amine (5HT) receptor 0.004 0.2253 0.2253
Echinococcus multilocularis neuropeptide receptor 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.0028 0.1449 0.1152
Schistosoma mansoni biogenic amine (dopamine) receptor 0.004 0.2253 0.2253
Onchocerca volvulus 0.0028 0.1449 0.3121
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Onchocerca volvulus 0.004 0.2253 1
Brugia malayi follicle stimulating hormone receptor 0.004 0.2253 0.1991
Echinococcus granulosus fmrfamide receptor 0.004 0.2253 0.2085
Brugia malayi Carboxylesterase family protein 0.0028 0.1449 0.1159
Echinococcus granulosus sex peptide receptor 0.004 0.2253 0.2085
Echinococcus granulosus 7tm_1 domain containing protein 0.004 0.2253 0.2085
Loa Loa (eye worm) carboxylesterase 0.0028 0.1449 0.1152
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2932 0.2932
Schistosoma mansoni opsin-like receptor 0.004 0.2253 0.2253
Brugia malayi G protein-coupled receptor 0.004 0.2253 0.1991
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.1449 0.1449
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.004 0.2253 0.2253
Echinococcus granulosus g protein coupled receptor 0.004 0.2253 0.2085
Brugia malayi Serotonin receptor 0.004 0.2253 0.1991
Onchocerca volvulus 0.004 0.2253 1
Schistosoma mansoni neuropeptide F-like receptor 0.004 0.2253 0.2253
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus granulosus tachykinin peptides receptor 99D 0.004 0.2253 0.2085
Onchocerca volvulus 0.004 0.2253 1
Onchocerca volvulus 0.0028 0.1449 0.3121
Schistosoma mansoni neuropeptide receptor 0.004 0.2253 0.2253
Loa Loa (eye worm) neuropeptide F receptor 0.004 0.2253 0.1984
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus granulosus tm gpcr rhodopsin 0.004 0.2253 0.2085
Brugia malayi Carboxylesterase family protein 0.0028 0.1449 0.1159
Echinococcus granulosus neuropeptide s receptor 0.004 0.2253 0.2085
Brugia malayi Melatonin receptor type 1A 0.004 0.2253 0.1991
Onchocerca volvulus 0.004 0.2253 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Schistosoma mansoni phosphoglucomutase 0.0022 0.1084 0.1084
Schistosoma mansoni opsin-like receptor 0.004 0.2253 0.2253
Loa Loa (eye worm) melatonin receptor type 1A 0.004 0.2253 0.1984
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0024 0.12 0.0309
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Schistosoma mansoni biogenic amine (5HT) receptor 0.004 0.2253 0.2253
Echinococcus granulosus g protein coupled receptor 0.004 0.2253 0.2085
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.004 0.2253 0.2085
Schistosoma mansoni rhodopsin-like orphan GPCR 0.004 0.2253 0.2253
Onchocerca volvulus 0.004 0.2253 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.004 0.2253 0.2085
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Brugia malayi Carboxylesterase family protein 0.0028 0.1449 0.1159
Brugia malayi RNase H family protein 0.0022 0.1084 0.0781
Schistosoma mansoni biogenic amine receptor 0.004 0.2253 0.2253
Schistosoma mansoni rhodopsin-like orphan GPCR 0.004 0.2253 0.2253
Schistosoma mansoni cpg binding protein 0.0032 0.1733 0.1733
Schistosoma mansoni amine GPCR 0.004 0.2253 0.2253
Schistosoma mansoni amine GPCR 0.004 0.2253 0.2253
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.004 0.2253 0.2085
Echinococcus multilocularis allatostatin A receptor 0.004 0.2253 0.2085
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.004 0.2253 0.2253
Brugia malayi Carboxylesterase family protein 0.0028 0.1449 0.1159
Schistosoma mansoni rhodopsin-like orphan GPCR 0.004 0.2253 0.2253
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.004 0.2253 0.1984
Schistosoma mansoni rhodopsin-like orphan GPCR 0.004 0.2253 0.2253
Echinococcus multilocularis dro:myosuppressin receptor 0.004 0.2253 0.2085
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2932 0.2778
Brugia malayi Dopamine receptor 0.004 0.2253 0.1991
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.004 0.2253 0.2253
Echinococcus multilocularis somatostatin receptor 0.004 0.2253 0.2085
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.1449 0.1449
Schistosoma mansoni neuropeptide receptor 0.004 0.2253 0.2253
Schistosoma mansoni hypothetical protein 0.0082 0.4861 0.4861
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.1449 0.1449
Brugia malayi G protein-coupled receptor F59B2.13 0.004 0.2253 0.1991
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Schistosoma mansoni hypothetical protein 0.004 0.2253 0.2253
Loa Loa (eye worm) hypothetical protein 0.004 0.2253 0.1984
Echinococcus multilocularis carboxylesterase 5A 0.0164 1 1
Brugia malayi Dopamine receptor protein 1 0.004 0.2253 0.1991
Loa Loa (eye worm) hypothetical protein 0.0028 0.1449 0.1152
Onchocerca volvulus 0.004 0.2253 1
Echinococcus multilocularis neuropeptide Y receptor 0.004 0.2253 0.2085
Echinococcus multilocularis rhodopsin orphan GPCR 0.004 0.2253 0.2085
Schistosoma mansoni cpg binding protein 0.0034 0.1848 0.1848
Echinococcus granulosus rhodopsin orphan GPCR 0.004 0.2253 0.2085
Echinococcus multilocularis G protein coupled receptor 139 0.004 0.2253 0.2085
Echinococcus multilocularis alpha 1A adrenergic receptor 0.004 0.2253 0.2085

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.19 Inhibitory concentration against butyrylcholinesterase from human serum ChEMBL. 12620072
IC50 (binding) = 7.78 Inhibitory concentration against acetylcholinesterase from human erythrocytes ChEMBL. 12620072
Log IC50 (binding) = 5.19 Inhibitory concentration against butyrylcholinesterase from human serum ChEMBL. 12620072
Log IC50 (binding) = 7.78 Inhibitory concentration against acetylcholinesterase from human erythrocytes ChEMBL. 12620072
pAI50 (functional) Ability to reverse the D-tubocurarine-induced neuromuscular blockade in guinea pig left atrium. ChEMBL. 12620072
pAI50 (functional) 0 Ability to reverse the D-tubocurarine-induced neuromuscular blockade in guinea pig left atrium. ChEMBL. 12620072
pKa (ADMET) 0 Apparent dissociation constant of compound was evaluated; n.d. indicates not determined ChEMBL. 12620072
pKb (functional) Antagonsitic potency of compound towards Muscarinic acetylcholine receptor M2 in guinea pig left atrium. ChEMBL. 12620072
pKb (functional) 0 Antagonsitic potency of compound towards Muscarinic acetylcholine receptor M2 in guinea pig left atrium. ChEMBL. 12620072
Selectivity (binding) = 388 Selectivity towards acetylcholinesterase over butyrylcholinesterase ChEMBL. 12620072

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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