Detailed information for compound 1808476

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 657.801 | Formula: C31H39N5O7S2
  • H donors: 7 H acceptors: 7 LogP: -0.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C1CNC(=O)[C@@H](CSSC2([C@@H](NC(=O)[C@@H](N1)Cc1ccccc1)C(=O)O)CCCCC2)NC(=O)[C@H](Cc1ccc(cc1)O)N
  • InChi: 1S/C31H39N5O7S2/c32-22(15-20-9-11-21(37)12-10-20)27(39)35-24-18-44-45-31(13-5-2-6-14-31)26(30(42)43)36-29(41)23(16-19-7-3-1-4-8-19)34-25(38)17-33-28(24)40/h1,3-4,7-12,22-24,26,37H,2,5-6,13-18,32H2,(H,33,40)(H,34,38)(H,35,39)(H,36,41)(H,42,43)/t22-,23-,24+,26-/m0/s1
  • InChiKey: MQYWDLSEPZPWJI-SRNFOCHHSA-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
Rattus norvegicus Delta opioid receptor Starlite/ChEMBL 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 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
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 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
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 %
Onchocerca volvulus Delta opioid receptor   372 aa 386 aa 22.8 %
Brugia malayi GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Protein-tyrosine phosphatase 0.0366 0.299 0.299
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0117 0.069 0.0658
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1125 1 1
Loa Loa (eye worm) hypothetical protein 0.0346 0.28 0.2775
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.1125 1 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0046 0.0034 0.0034
Brugia malayi latrophilin 2 splice variant baaae 0.008 0.0349 0.0349
Toxoplasma gondii adenosylhomocysteinase, putative 0.1125 1 0.5
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.1125 1 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0046 0.0034 0.0034
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0631 0.5433 0.5433
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.1125 1 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0046 0.0034 0.0034
Schistosoma mansoni adenosylhomocysteinase 0.1125 1 1
Brugia malayi MH2 domain containing protein 0.014 0.0904 0.0904
Schistosoma mansoni adenosylhomocysteinase 0.0696 0.604 0.604
Loa Loa (eye worm) adenosylhomocysteinase 0.1125 1 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0046 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.032 0.2565 0.254
Echinococcus granulosus adenosylhomocysteinase 0.1125 1 1
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0046 0.0034 0.0034
Leishmania major S-adenosylhomocysteine hydrolase 0.1125 1 0.5
Schistosoma mansoni hypothetical protein 0.008 0.0349 0.0349
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1125 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0117 0.069 0.069
Loa Loa (eye worm) hypothetical protein 0.0117 0.069 0.0658
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0046 0.0034 0.0034
Entamoeba histolytica adenosylhomocysteinase, putative 0.1125 1 1
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0046 0.0034 0.0034
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0046 0.0034 0.0034
Schistosoma mansoni adenosylhomocysteinase 0.0696 0.604 0.604
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0117 0.069 0.069
Loa Loa (eye worm) hypothetical protein 0.008 0.0349 0.0315
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0046 0.0034 0.0034
Schistosoma mansoni protein tyrosine phosphatase 0.0046 0.0034 0.0034
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0046 0.0034 0.0034
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0046 0.0034 0.0034
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0046 0.0034 0.0034
Plasmodium falciparum adenosylhomocysteinase 0.1125 1 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0696 0.604 0.604
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.0904 0.0872
Echinococcus granulosus tm gpcr rhodopsin 0.0631 0.5433 0.5433
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.1125 1 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0046 0.0034 0.0034
Schistosoma mansoni adenosylhomocysteinase 0.0696 0.604 0.604
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.1125 1 0.5
Loa Loa (eye worm) hypothetical protein 0.032 0.2565 0.254
Onchocerca volvulus 0.0341 0.2755 0.5
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1125 1 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1125 1 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0046 0.0034 0.0034
Echinococcus multilocularis adenosylhomocysteinase 0.1125 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.0904 0.0872
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.1125 1 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0046 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.032 0.2565 0.254

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0564 nM The compound was tested In vitro for the ability to inhibit electrically induced contractions of the mouse vas deferens ChEMBL. 2536436
Ki (binding) = 0.63 nM The compound was tested for the ability to displace opioid receptor delta specific radioligand [3H]-DPDPE ChEMBL. 2536436
Ki (binding) = 2.3 nM The compound was tested for the ability to displace opioid receptor delta specific radioligand [3H]-DSLET ChEMBL. 2536436
Ki (binding) = 20.9 nM The compound was tested for the ability to displace mu-receptor specific radioligand [3H]-DAGO ChEMBL. 2536436

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 2536436

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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