Detailed information for compound 228776

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 685.834 | Formula: C33H47N7O7S
  • H donors: 8 H acceptors: 7 LogP: 1.35 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
  • InChi: 1S/C33H47N7O7S/c1-4-20(2)29(30(35)44)40-32(46)25(14-15-48-3)39-33(47)26(17-21-8-6-5-7-9-21)38-28(43)19-36-27(42)18-37-31(45)24(34)16-22-10-12-23(41)13-11-22/h5-13,20,24-26,29,41H,4,14-19,34H2,1-3H3,(H2,35,44)(H,36,42)(H,37,45)(H,38,43)(H,39,47)(H,40,46)/t20-,24-,25-,26-,29-/m0/s1
  • InChiKey: SISGXCNVRLJWSL-SLIJCMSHSA-N  

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

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 japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
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 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
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 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   398 aa 341 aa 29.3 %
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
Giardia lamblia NADH oxidase lateral transfer candidate 0.0207 0.2835 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0055 0.0044 0.0044
Brugia malayi NADPH:adrenodoxin oxidoreductase, mitochondrial precursor 0.0055 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0055 0.0044 0.0044
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0055 0.0044 0.0044
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0079 0.0476 0.0476
Plasmodium falciparum glutathione reductase 0.0598 1 1
Echinococcus granulosus sulfide:quinone oxidoreductase 0.0055 0.0044 0.0044
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0152 0.1827 0.1827
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0207 0.2835 0.2803
Echinococcus multilocularis pyridine nucleotide disulfide oxidoreductase 0.0055 0.0044 0.0044
Entamoeba histolytica disulphide oxidoreductase, putative 0.0055 0.0044 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0207 0.2835 0.2803
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0207 0.2835 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0207 0.2835 0.2803
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0207 0.2835 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0207 0.2835 0.2835
Trichomonas vaginalis glutathione reductase, putative 0.0207 0.2835 1
Plasmodium falciparum thioredoxin reductase 0.0207 0.2835 0.2803
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0089 0.0675 0.0675
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0598 1 1
Entamoeba histolytica thioredoxin reductase, putative 0.0055 0.0044 0.5
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0207 0.2835 0.2803
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0055 0.0044 0.5
Plasmodium falciparum glutathione reductase 0.0207 0.2835 0.2803
Echinococcus granulosus apoptosis inducing factor 1 mitochondrial 0.0055 0.0044 0.0044
Toxoplasma gondii NADPH-glutathione reductase 0.0207 0.2835 0.2803
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0207 0.2835 0.2803
Schistosoma mansoni glutamate synthase 0.0055 0.0044 0.0044
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0207 0.2835 0.2803
Loa Loa (eye worm) hypothetical protein 0.0089 0.0675 0.0675
Echinococcus granulosus thioredoxin glutathione reductase 0.0598 1 1
Schistosoma mansoni hypothetical protein 0.0055 0.0044 0.0044
Entamoeba histolytica pyridine nucleotide-disulfide oxidoreductase family protein 0.0055 0.0044 0.5
Schistosoma mansoni sulfide quinone reductase 0.0055 0.0044 0.0044
Echinococcus multilocularis muscleblind protein 0.0172 0.2185 0.2185
Plasmodium vivax thioredoxin reductase, putative 0.0598 1 1
Treponema pallidum NADH oxidase 0.0207 0.2835 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0089 0.0675 0.0634
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0207 0.2835 0.2803
Plasmodium falciparum thioredoxin reductase 0.0598 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0207 0.2835 0.2803
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0207 0.2835 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0207 0.2835 0.2803
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0207 0.2835 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0207 0.2835 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0207 0.2835 0.2803
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0207 0.2835 0.2835
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0207 0.2835 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0207 0.2835 0.2803
Echinococcus multilocularis NADPH:adrenodoxin oxidoreductase 0.0055 0.0044 0.0044
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0207 0.2835 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0207 0.2835 0.2803
Echinococcus multilocularis glutamate synthase 0.0055 0.0044 0.0044
Loa Loa (eye worm) programmed cell death 8 0.0055 0.0044 0.0044
Schistosoma mansoni glutamate synthase 0.0055 0.0044 0.0044
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0055 0.0044 0.0044
Loa Loa (eye worm) glutathione reductase 0.0598 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0055 0.0044 0.0044
Toxoplasma gondii thioredoxin reductase 0.0598 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0207 0.2835 0.2803
Loa Loa (eye worm) thioredoxin reductase 0.0598 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0207 0.2835 0.2803
Loa Loa (eye worm) hypothetical protein 0.0172 0.2185 0.2185
Mycobacterium tuberculosis Probable oxidoreductase 0.0207 0.2835 0.2803
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0055 0.0044 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0089 0.0675 0.0675
Echinococcus granulosus glutamate synthase 0.0055 0.0044 0.0044
Trypanosoma cruzi trypanothione reductase, putative 0.0598 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0207 0.2835 0.2803
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0089 0.0675 0.0675
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0207 0.2835 0.2803
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0055 0.0044 0.0044
Echinococcus granulosus muscleblind protein 0.0172 0.2185 0.2185
Trypanosoma brucei trypanothione reductase 0.0598 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.2185 0.2185
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0207 0.2835 1
Plasmodium vivax glutathione reductase, putative 0.0598 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0079 0.0476 0.0476
Onchocerca volvulus 0.0055 0.0044 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0079 0.0476 0.0476
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0089 0.0675 0.2261
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0207 0.2835 0.2803
Trichomonas vaginalis mercuric reductase, putative 0.0207 0.2835 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0207 0.2835 0.2803
Schistosoma mansoni disulfide oxidoreductase 0.0055 0.0044 0.0044
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0089 0.0675 0.0675
Schistosoma mansoni glutamate synthase 0.0055 0.0044 0.0044
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0089 0.0675 0.0675
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0207 0.2835 0.2803
Schistosoma mansoni sulfide quinone reductase 0.0055 0.0044 0.0044
Echinococcus multilocularis thioredoxin glutathione reductase 0.0598 1 1
Echinococcus multilocularis sulfide:quinone oxidoreductase 0.0055 0.0044 0.0044
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0207 0.2835 0.2803
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0055 0.0044 0.5
Echinococcus multilocularis muscleblind protein 1 0.0172 0.2185 0.2185
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0207 0.2835 0.2803
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0055 0.0044 0.5
Brugia malayi Muscleblind-like protein 0.0172 0.2185 0.2185
Brugia malayi Thioredoxin reductase 0.0598 1 1
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0055 0.0044 0.0044
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0207 0.2835 0.2803
Brugia malayi glutamate synthase 0.0055 0.0044 0.0044
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0207 0.2835 0.2835
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0207 0.2835 0.2803
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0079 0.0476 0.0476
Echinococcus multilocularis apoptosis inducing factor 1 mitochondrial 0.0055 0.0044 0.0044
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0207 0.2835 0.2835
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0152 0.1827 0.1827
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0055 0.0044 0.0044
Echinococcus granulosus pyridine nucleotide disulfide oxidoreductase 0.0055 0.0044 0.0044
Echinococcus granulosus NADPH:adrenodoxin oxidoreductase 0.0055 0.0044 0.0044
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0207 0.2835 1
Leishmania major trypanothione reductase 0.0598 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 80 nM Concentration required for 50% inhibition of [3H]-DAGO binding to mu opioid receptor in crude rat brain homogenates ChEMBL. No reference
IC50 (binding) = 80 nM Concentration required for 50% inhibition of [3H]-DAGO binding to mu opioid receptor in crude rat brain homogenates 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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