Detailed information for compound 408500

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1604.9 | Formula: C77H117N23O15
  • H donors: 23 H acceptors: 15 LogP: -1.6 Rotable bonds: 64
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCCNC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CCCN=C(N)N)Cc1ccccc1)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCN=C(N)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCCN=C(N)N
  • InChi: 1S/C77H117N23O15/c1-4-45(2)64(100-71(112)59(21-14-39-91-77(85)86)95-72(113)61(43-49-24-30-52(103)31-25-49)99-73(114)62(44-50-26-32-53(104)33-27-50)98-68(109)56(92-46(3)101)19-12-37-89-75(81)82)74(115)96-57(18-8-10-35-78)69(110)93-55(65(80)106)17-9-11-36-87-63(105)34-40-88-67(108)60(42-47-15-6-5-7-16-47)97-70(111)58(20-13-38-90-76(83)84)94-66(107)54(79)41-48-22-28-51(102)29-23-48/h5-7,15-16,22-33,45,54-62,64,102-104H,4,8-14,17-21,34-44,78-79H2,1-3H3,(H2,80,106)(H,87,105)(H,88,108)(H,92,101)(H,93,110)(H,94,107)(H,95,113)(H,96,115)(H,97,111)(H,98,109)(H,99,114)(H,100,112)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)/t45-,54-,55-,56-,57-,58+,59-,60-,61-,62-,64-/m0/s1
  • InChiKey: XLFHOYFYEWSAKV-OKFGKCNJSA-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
Homo sapiens opiate receptor-like 1 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
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   398 aa 341 aa 29.3 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Rrm3p helicase 0.0197 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0197 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0197 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0197 1 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0197 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0197 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0 0.5
Schistosoma mansoni hypothetical protein 0.0197 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0197 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0197 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0197 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0197 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0197 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0197 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.789 nM Displacement of [3H]NOC from human ORL1 receptor expressed in HEK293 cells ChEMBL. 16814543
IC50 (binding) = 0.789 nM Displacement of [3H]NOC from human ORL1 receptor expressed in HEK293 cells ChEMBL. 16814543
IC50 (binding) = 2.76 nM Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate ChEMBL. 16814543
IC50 (binding) = 2.76 nM Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate ChEMBL. 16814543

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

1 literature reference was collected for this gene.

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