Detailed information for compound 1823217

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 917.953 | Formula: C46H55N5O15
  • H donors: 5 H acceptors: 9 LogP: 2.17 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)C[C@@H](C(=O)N[C@H](C(=O)N)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)O)N)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
  • InChi: 1S/C46H55N5O15/c1-25(52)61-24-38-39(62-26(2)53)40(63-27(3)54)41(64-28(4)55)46(66-38)65-33-18-14-31(15-19-33)23-36(43(58)49-35(42(48)57)22-29-9-6-5-7-10-29)50-44(59)37-11-8-20-51(37)45(60)34(47)21-30-12-16-32(56)17-13-30/h5-7,9-10,12-19,34-41,46,56H,8,11,20-24,47H2,1-4H3,(H2,48,57)(H,49,58)(H,50,59)/t34-,35-,36-,37-,38+,39+,40-,41+,46+/m0/s1
  • InChiKey: XFUINTRBXGWKEQ-ZTKJLMFUSA-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
Cavia porcellus Mu opioid receptor Starlite/ChEMBL References
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni thyrotropin-releasing hormone receptor Mu opioid receptor   98 aa 100 aa 27.0 %
Echinococcus multilocularis tachykinin peptides receptor 99D Mu opioid receptor   98 aa 93 aa 25.8 %
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Mu opioid receptor   98 aa 79 aa 34.2 %
Echinococcus multilocularis neuropeptide receptor Mu opioid receptor   98 aa 88 aa 22.7 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Mu opioid receptor   98 aa 80 aa 31.2 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Mu opioid receptor   98 aa 98 aa 34.7 %
Schistosoma mansoni opsin-like receptor Mu opioid receptor   98 aa 80 aa 25.0 %
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Mu opioid receptor   98 aa 97 aa 37.1 %
Brugia malayi Melatonin receptor type 1A Mu opioid receptor   98 aa 80 aa 22.5 %
Onchocerca volvulus Mu opioid receptor   98 aa 85 aa 24.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Schistosoma mansoni histamine-responsive GPCR (AAF21638) Mu opioid receptor   98 aa 99 aa 36.4 %
Onchocerca volvulus Mu opioid receptor   98 aa 89 aa 31.5 %
Loa Loa (eye worm) hypothetical protein Mu opioid receptor   98 aa 79 aa 29.1 %
Schistosoma mansoni biogenic amine receptor Mu opioid receptor   98 aa 97 aa 38.1 %
Schistosoma japonicum FMRFamide receptor, putative Mu opioid receptor   98 aa 109 aa 28.4 %
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Schistosoma mansoni neuropeptide receptor Mu opioid receptor   98 aa 81 aa 34.6 %
Schistosoma mansoni biogenic amine receptor Mu opioid receptor   98 aa 98 aa 35.7 %
Onchocerca volvulus Mu opioid receptor   98 aa 80 aa 22.5 %
Loa Loa (eye worm) neuropeptide F receptor Mu opioid receptor   98 aa 80 aa 33.8 %
Onchocerca volvulus Mu opioid receptor   98 aa 87 aa 32.2 %
Onchocerca volvulus Mu opioid receptor   98 aa 86 aa 33.7 %
Onchocerca volvulus Mu opioid receptor   98 aa 100 aa 25.0 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Mu opioid receptor   98 aa 97 aa 36.1 %
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor Mu opioid receptor   98 aa 100 aa 29.0 %
Schistosoma mansoni hypothetical protein Mu opioid receptor   98 aa 100 aa 23.0 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Loa Loa (eye worm) hypothetical protein Mu opioid receptor   98 aa 85 aa 37.6 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a Mu opioid receptor   98 aa 96 aa 29.2 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   398 aa 341 aa 29.3 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Mu opioid receptor   98 aa 79 aa 36.7 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Onchocerca volvulus Mu opioid receptor   98 aa 81 aa 25.9 %
Schistosoma mansoni rhodopsin-like orphan GPCR Mu opioid receptor   98 aa 85 aa 25.9 %
Onchocerca volvulus Mu opioid receptor   98 aa 80 aa 35.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Mu opioid receptor   98 aa 96 aa 36.5 %
Schistosoma mansoni biogenic amine (5HT) receptor Mu opioid receptor   98 aa 97 aa 36.1 %
Schistosoma japonicum Probable G-protein coupled receptor No9, putative Mu opioid receptor   98 aa 95 aa 28.4 %
Onchocerca volvulus Mu opioid receptor   98 aa 79 aa 27.8 %
Echinococcus granulosus biogenic amine 5HT receptor Mu opioid receptor   98 aa 96 aa 30.2 %
Echinococcus granulosus neuropeptide FF receptor 2 Mu opioid receptor   98 aa 84 aa 31.0 %
Echinococcus multilocularis g protein coupled receptor Mu opioid receptor   98 aa 81 aa 24.7 %
Schistosoma japonicum ko:K04282 thyrotropin-releasing hormone receptor, putative Mu opioid receptor   98 aa 100 aa 28.0 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Schistosoma mansoni biogenic amine (dopamine) receptor Mu opioid receptor   98 aa 97 aa 35.1 %
Echinococcus granulosus neuropeptide receptor Mu opioid receptor   98 aa 88 aa 22.7 %
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor Mu opioid receptor   98 aa 80 aa 37.5 %
Echinococcus granulosus tachykinin peptides receptor 99D Mu opioid receptor   98 aa 93 aa 25.8 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Mu opioid receptor   98 aa 90 aa 28.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Echinococcus granulosus g protein coupled receptor Mu opioid receptor   98 aa 81 aa 24.7 %
Schistosoma mansoni biogenic amine (dopamine) receptor Mu opioid receptor   98 aa 88 aa 39.8 %
Loa Loa (eye worm) hypothetical protein Mu opioid receptor   98 aa 93 aa 30.1 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Mu opioid receptor   98 aa 93 aa 33.3 %
Schistosoma japonicum Neuropeptide Y receptor, putative Mu opioid receptor   98 aa 88 aa 23.9 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Mu opioid receptor   98 aa 85 aa 32.9 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   98 aa 85 aa 32.9 %
Echinococcus granulosus g protein coupled receptor Mu opioid receptor   98 aa 92 aa 26.1 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Mu opioid receptor   98 aa 96 aa 31.2 %
Schistosoma mansoni growth hormone secretagogue receptor Mu opioid receptor   98 aa 93 aa 24.7 %
Schistosoma japonicum Neuropeptide Y receptor type 2, putative Mu opioid receptor   98 aa 79 aa 31.6 %
Onchocerca volvulus Mu opioid receptor   98 aa 79 aa 31.6 %
Onchocerca volvulus Mu opioid receptor   98 aa 79 aa 27.8 %
Brugia malayi G protein-coupled receptor Mu opioid receptor   98 aa 90 aa 31.1 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Onchocerca volvulus Mu opioid receptor   98 aa 101 aa 20.8 %
Schistosoma mansoni biogenic amine (5HT) receptor Mu opioid receptor   98 aa 97 aa 34.0 %
Echinococcus granulosus alpha 1A adrenergic receptor Mu opioid receptor   98 aa 92 aa 21.7 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Mu opioid receptor   98 aa 96 aa 32.3 %
Echinococcus multilocularis rhodopsin orphan GPCR Mu opioid receptor   98 aa 80 aa 23.8 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Onchocerca volvulus Mu opioid receptor   98 aa 81 aa 33.3 %
Brugia malayi ORL1-like opioid receptor Mu opioid receptor   98 aa 85 aa 32.9 %
Loa Loa (eye worm) hypothetical protein Mu opioid receptor   98 aa 81 aa 35.8 %
Schistosoma mansoni adenoreceptor Mu opioid receptor   98 aa 88 aa 38.6 %
Onchocerca volvulus Mu opioid receptor   98 aa 96 aa 24.0 %
Onchocerca volvulus 26S proteasome non-ATPase regulatory subunit 1 homolog Mu opioid receptor   98 aa 80 aa 28.8 %
Echinococcus granulosus biogenic amine 5HT receptor Mu opioid receptor   98 aa 97 aa 35.1 %
Loa Loa (eye worm) melatonin receptor type 1A Mu opioid receptor   98 aa 80 aa 22.5 %
Schistosoma mansoni neuropeptide receptor Mu opioid receptor   98 aa 93 aa 24.7 %
Echinococcus multilocularis g protein coupled receptor Mu opioid receptor   98 aa 92 aa 26.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Brugia malayi larval opioid receptor Mu opioid receptor   98 aa 100 aa 24.0 %
Schistosoma japonicum Muscarinic acetylcholine receptor M1, putative Mu opioid receptor   98 aa 95 aa 30.5 %
Loa Loa (eye worm) hypothetical protein Mu opioid receptor   98 aa 92 aa 23.9 %
Echinococcus multilocularis biogenic amine (5HT) receptor Mu opioid receptor   98 aa 96 aa 30.2 %
Loa Loa (eye worm) TYRA-2 protein Mu opioid receptor   98 aa 87 aa 31.0 %
Schistosoma mansoni amine GPCR Mu opioid receptor   98 aa 86 aa 32.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Echinococcus multilocularis neuropeptide FF receptor 2 Mu opioid receptor   98 aa 84 aa 31.0 %
Schistosoma mansoni biogenic amine receptor Mu opioid receptor   98 aa 91 aa 38.5 %
Schistosoma japonicum Octopamine receptor, putative Mu opioid receptor   98 aa 88 aa 37.5 %
Loa Loa (eye worm) hypothetical protein Mu opioid receptor   98 aa 98 aa 31.6 %
Schistosoma mansoni neuropeptide receptor Mu opioid receptor   98 aa 95 aa 32.6 %
Echinococcus granulosus neuropeptide Y receptor Mu opioid receptor   98 aa 95 aa 32.6 %
Echinococcus multilocularis serotonin receptor Mu opioid receptor   98 aa 97 aa 35.1 %
Onchocerca volvulus Phospholipase d-related homolog Mu opioid receptor   98 aa 82 aa 25.6 %
Loa Loa (eye worm) hypothetical protein Mu opioid receptor   98 aa 92 aa 31.5 %
Onchocerca volvulus Mu opioid receptor   98 aa 79 aa 21.5 %
Loa Loa (eye worm) hypothetical protein Mu opioid receptor   98 aa 96 aa 31.2 %
Echinococcus multilocularis neuropeptide Y receptor Mu opioid receptor   98 aa 95 aa 32.6 %
Schistosoma japonicum Octopamine receptor, putative Mu opioid receptor   98 aa 98 aa 37.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Mu opioid receptor   98 aa 89 aa 38.2 %
Schistosoma japonicum Neuropeptide Y receptor, putative Mu opioid receptor   98 aa 100 aa 29.0 %
Onchocerca volvulus Mu opioid receptor   98 aa 93 aa 36.6 %
Onchocerca volvulus Mu opioid receptor   98 aa 96 aa 28.1 %
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a Mu opioid receptor   98 aa 96 aa 29.2 %
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor Mu opioid receptor   98 aa 100 aa 29.0 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Mu opioid receptor   98 aa 89 aa 40.4 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Mu opioid receptor   98 aa 93 aa 25.8 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Mu opioid receptor   98 aa 92 aa 32.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum polypeptide deformylase (def) 0.0228 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0494 0.0707
Echinococcus granulosus GPCR family 2 0.0047 0.0632 0.0905
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0494 0.0707
Trypanosoma cruzi Peptide deformylase 2, putative 0.0087 0.269 0.5
Echinococcus granulosus geminin 0.017 0.6986 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0632 0.0905
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.4221 0.6854
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0494 0.0707
Schistosoma mansoni hypothetical protein 0.0047 0.0632 0.0905
Plasmodium falciparum peptide deformylase 0.0228 1 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0632 0.0905
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Schistosoma mansoni hypothetical protein 0.0047 0.0632 0.0905
Trypanosoma cruzi Peptide deformylase 2, putative 0.0087 0.269 0.5
Schistosoma mansoni hypothetical protein 0.0047 0.0632 0.0905
Toxoplasma gondii hypothetical protein 0.0228 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.3479 0.5489
Trypanosoma brucei Polypeptide deformylase 1 0.0087 0.269 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.3479 0.5865
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0494 0.0707
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0632 0.1066
Plasmodium vivax peptide deformylase, putative 0.0228 1 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0228 1 0.5
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0228 1 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0228 1 0.5
Echinococcus multilocularis geminin 0.017 0.6986 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0149 0.5931 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0494 0.0707
Brugia malayi Calcitonin receptor-like protein seb-1 0.0149 0.5931 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0149 0.5931 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0632 0.1066
Trypanosoma brucei Peptide deformylase 2 0.0087 0.269 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0632 0.0254
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0494 0.0707
Brugia malayi MH2 domain containing protein 0.0116 0.4221 0.7116
Mycobacterium ulcerans peptide deformylase 0.0228 1 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0087 0.269 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0087 0.269 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0.5931 1
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0632 0.0905
Schistosoma mansoni hypothetical protein 0.017 0.6986 1
Echinococcus multilocularis GPCR, family 2 0.0047 0.0632 0.0905
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0494 0.0707
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Schistosoma mansoni hypothetical protein 0.0102 0.3479 0.4979
Schistosoma mansoni hypothetical protein 0.0047 0.0632 0.0905
Loa Loa (eye worm) hypothetical protein 0.0047 0.0632 0.0254
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0494 0.0833
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0632 0.0905
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0087 0.269 0.5
Schistosoma mansoni hypothetical protein 0.017 0.6986 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.4221 0.6854

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 nM Agonist activity at mu opioid receptor in guinea pig ileum ChEMBL. 24220171
IC50 (binding) > 1000 nM Displacement of [3H]DAMGO from Wistar rat brain mu opioid receptor by liquid scintillation counting analysis ChEMBL. 24220171

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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