Detailed information for compound 1743687

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1101.3 | Formula: C51H68N14O10S2
  • H donors: 13 H acceptors: 10 LogP: 2.11 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(cc2)N=[N+]=[N-])NC(=O)[C@@H](CSSC([C@@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)C(=O)N[C@H](C(=O)N)[C@H](O)C)(C)C)NC(=O)[C@H](Cc1ccccc1)N)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C51H68N14O10S2/c1-27(66)40(43(54)68)61-50(75)42-51(3,4)77-76-26-39(60-44(69)34(53)22-29-12-6-5-7-13-29)48(73)58-37(23-30-17-19-32(20-18-30)64-65-55)46(71)59-38(24-31-25-56-35-15-9-8-14-33(31)35)47(72)57-36(16-10-11-21-52)45(70)62-41(28(2)67)49(74)63-42/h5-9,12-15,17-20,25,27-28,34,36-42,56,66-67H,10-11,16,21-24,26,52-53H2,1-4H3,(H2,54,68)(H,57,72)(H,58,73)(H,59,71)(H,60,69)(H,61,75)(H,62,70)(H,63,74)/t27-,28-,34+,36-,37-,38-,39-,40+,41+,42+/m1/s1
  • InChiKey: UHLNKFCHDUTNGF-VJPJEMQJSA-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 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
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   398 aa 341 aa 29.3 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis CAAX prenyl protease 2 0.0185 1 1
Plasmodium vivax protease, putative 0.0038 0.1149 0.5
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0185 1 1
Giardia lamblia Hypothetical protein 0.0185 1 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0084 0.3921 0.3921
Toxoplasma gondii hypothetical protein 0.0038 0.1149 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0084 0.3921 0.3921
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0084 0.3921 0.3921
Entamoeba histolytica hypothetical protein, conserved 0.0084 0.3921 0.3921
Mycobacterium ulcerans hypothetical protein 0.0038 0.1149 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.0185 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0084 0.3921 0.3921
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0185 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0084 0.3921 0.3921
Entamoeba histolytica CAAX prenyl protease family 0.0185 1 1
Mycobacterium tuberculosis Probable integral membrane protein 0.0038 0.1149 1
Loa Loa (eye worm) hypothetical protein 0.0185 1 1
Plasmodium falciparum protease, putative 0.0038 0.1149 0.5
Entamoeba histolytica CAAX amino terminal protease family 0.0038 0.1149 0.1149
Giardia lamblia Rrm3p helicase 0.0084 0.3921 0.3921
Toxoplasma gondii CAAX amino terminal protease family protein 0.0038 0.1149 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0084 0.3921 0.3921
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0185 1 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0038 0.1149 1
Schistosoma mansoni hypothetical protein 0.0084 0.3921 0.3921
Treponema pallidum hypothetical protein 0.0038 0.1149 0.5
Toxoplasma gondii hypothetical protein 0.0038 0.1149 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.1149 1
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0185 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0084 0.3921 0.3921
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0185 1 1
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0084 0.3921 0.3921
Entamoeba histolytica CAAX amino terminal protease family 0.0038 0.1149 0.1149
Mycobacterium ulcerans hypothetical protein 0.0038 0.1149 1
Echinococcus granulosus CAAX prenyl protease 2 0.0185 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0084 0.3921 0.3921
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.3921 0.3921
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0084 0.3921 0.3921
Mycobacterium ulcerans integral membrane protein 0.0038 0.1149 1
Chlamydia trachomatis hypothetical protein 0.0038 0.1149 0.5
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0185 1 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0038 0.1149 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) nM Concentration that reduced the response by 50% by delta selective analogue was assessed in mouse vas deferens assay; NA is no activity at 10e-5 M ChEMBL. 2537426
IC50 (binding) = 49 nM Binding potency of compound in competition with [3H]-CTOP for Opioid receptor mu 1 tested in rat brain membrane ChEMBL. 2537426
IC50 (binding) = 20000 nM Binding potency of compound in competition with [3H]-DPDPE for Opioid receptor delta 1 tested in rat brain membrane ChEMBL. 2537426

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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