Detailed information for compound 405594

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2168.2 | Formula: C92H147IN6O40S2
  • H donors: 7 H acceptors: 6 LogP: -1.77 Rotable bonds: 37
    Rule of 5 violations (Lipinski): 3
  • SMILES: COCC1O[C@@H]2O[C@@H]3C(COC)O[C@@H](C(C3OC)OC)O[C@@H]3C(COC)O[C@@H](C(C3OC)OC)O[C@@H]3C(COC)O[C@H](C(C3OC)OC)O[C@@H]3C(O[C@H](O[C@@H]4C(O[C@H](O[C@@H]5C(O[C@H](O[C@H]1C(C2OC)OC)C(OC)C5OC)CNC(=O)[C@H]1NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](C(SSC1(C)C)(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)N)Cc1ccc(cc1)I)C(OC)C4OC)COC)C(OC)C3OC)COC
  • InChi: 1S/C92H147IN6O40S2/c1-91(2)78(98-80(102)47(94)33-43-27-31-46(100)32-28-43)83(105)96-36-56(101)97-48(34-44-25-29-45(93)30-26-44)81(103)99-79(92(3,4)141-140-91)82(104)95-35-49-57-64(112-11)71(119-18)84(126-49)134-58-50(37-106-5)128-86(73(121-20)65(58)113-12)136-60-52(39-108-7)130-88(75(123-22)67(60)115-14)138-62-54(41-110-9)132-90(77(125-24)69(62)117-16)139-63-55(42-111-10)131-89(76(124-23)70(63)118-17)137-61-53(40-109-8)129-87(74(122-21)68(61)116-15)135-59-51(38-107-6)127-85(133-57)72(120-19)66(59)114-13/h25-32,47-55,57-79,84-90,100H,33-42,94H2,1-24H3,(H,95,104)(H,96,105)(H,97,101)(H,98,102)(H,99,103)/t47-,48+,49?,50?,51?,52?,53?,54?,55?,57+,58+,59+,60+,61+,62+,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78-,79+,84+,85+,86+,87+,88+,89-,90+/m0/s1
  • InChiKey: VIJLBZBCNHLNMQ-GSZLGQKJSA-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
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL No references
Rattus norvegicus Delta opioid receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus allatostatin A receptor Delta opioid receptor   372 aa 302 aa 27.8 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Delta opioid receptor   372 aa 366 aa 22.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Delta opioid receptor   372 aa 315 aa 28.6 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Onchocerca volvulus Delta opioid receptor   372 aa 344 aa 22.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Delta opioid receptor   372 aa 320 aa 25.6 %
Loa Loa (eye worm) neuropeptide F receptor Delta opioid receptor   372 aa 317 aa 23.3 %
Brugia malayi ORL1-like opioid receptor Delta opioid receptor   372 aa 300 aa 24.7 %
Onchocerca volvulus Delta opioid receptor   372 aa 349 aa 22.1 %
Onchocerca volvulus Delta opioid receptor   372 aa 353 aa 21.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.5 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Echinococcus multilocularis allatostatin A receptor Delta opioid receptor   372 aa 302 aa 28.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Delta opioid receptor   372 aa 353 aa 29.2 %
Brugia malayi GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Onchocerca volvulus Delta opioid receptor   372 aa 386 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica DNA repair and recombination protein, putative 0.3598 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3598 1 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3598 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3598 1 1
Giardia lamblia Rrm3p helicase 0.3598 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3598 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0631 0.1616 0.1616
Schistosoma mansoni hypothetical protein 0.3598 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0059 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0631 0.1616 0.1616
Entamoeba histolytica hypothetical protein, conserved 0.3598 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3598 1 1
Brugia malayi MAP kinase sur-1 0.0059 0 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0059 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3598 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3598 1 1
Trichomonas vaginalis conserved hypothetical protein 0.3598 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3598 1 1

Activities

Activity type Activity value Assay description Source Reference
A50 (binding) = 100 nM Tested in vitro for the bioactivity to Opioid receptor delta 1 using MVD bioassay systems ChEMBL. No reference
A50 (binding) = 100 nM Tested in vitro for the bioactivity to Opioid receptor delta 1 using MVD bioassay systems ChEMBL. No reference
A50 (binding) = 7500 nM Tested in vitro for the bioactivity to mu opioid receptor using GPI bioassay systems ChEMBL. No reference
A50 (binding) = 7500 nM Tested in vitro for the bioactivity to mu opioid receptor using GPI bioassay systems ChEMBL. No reference
IC50 (binding) > 10 nM Tested for the binding affinity towards mu opioid receptor in rat brain homogenates by displacement of [3H]-CTOP ChEMBL. No reference
IC50 (binding) > 10 nM Tested for the binding affinity towards mu opioid receptor in rat brain homogenates by displacement of [3H]-CTOP ChEMBL. No reference
IC50 (binding) = 145 nM Tested for the binding affinity towards Opioid receptor delta 1 in rat brain homogenates by displacement of [3H]-p-Cl-DPDPE ChEMBL. No reference
IC50 (binding) = 145 nM Tested for the binding affinity towards Opioid receptor delta 1 in rat brain homogenates by displacement of [3H]-p-Cl-DPDPE ChEMBL. No reference
Ratio (binding) > 75 Tested for ratio of inhibitory activity between mu opioid receptor IC50 to delta opioid receptor IC50 ChEMBL. No reference
Ratio (binding) = 75 Tested for ratio of bioactivity between GPI and MVD A50's ChEMBL. No reference

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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