Detailed information for compound 1721103

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1228.55 | Formula: C66H89N11O10S
  • H donors: 11 H acceptors: 10 LogP: 8.19 Rotable bonds: 44
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCCCCCC(C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)N
  • InChi: 1S/C66H89N11O10S/c1-5-6-7-8-9-16-25-49(67)60(81)76-56(38-45-28-30-47(78)31-29-45)66(87)77-33-19-27-57(77)65(86)75-55(39-46-40-69-50-26-18-17-24-48(46)50)64(85)74-54(37-44-22-14-11-15-23-44)63(84)73-53(36-43-20-12-10-13-21-43)61(82)70-41-58(79)71-52(35-42(2)3)62(83)72-51(59(68)80)32-34-88-4/h10-15,17-18,20-24,26,28-31,40,42,49,51-57,69,78H,5-9,16,19,25,27,32-39,41,67H2,1-4H3,(H2,68,80)(H,70,82)(H,71,79)(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,76,81)/t49?,51-,52-,53-,54-,55-,56-,57-/m0/s1
  • InChiKey: YTDCVRAXKQUSGQ-MHFGADCHSA-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 opioid receptor, delta 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0493 0.7558 0.7444
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0493 0.7558 0.7444
Entamoeba histolytica protein kinase, putative 0.0167 0.1789 1
Brugia malayi serine/threonine-protein kinase PAK 7 0.0585 0.9181 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0167 0.1789 1
Trichomonas vaginalis AGC family protein kinase 0.0167 0.1789 1
Trichomonas vaginalis STE family protein kinase 0.0158 0.1623 0.9072
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0158 0.1623 0.1233
Loa Loa (eye worm) AUR protein kinase 0.0167 0.1789 0.1949
Entamoeba histolytica protein kinase, putative 0.0095 0.0501 0.0416
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.0445 0.2487
Trypanosoma brucei aurora B kinase 0.0167 0.1789 0.5
Trichomonas vaginalis AGC family protein kinase 0.0167 0.1789 1
Giardia lamblia Aurora kinase 0.0167 0.1789 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0167 0.1789 1
Echinococcus granulosus aurora kinase A 0.0167 0.1789 0.1407
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0585 0.9181 1
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0092 0.0445 0.2487
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0631 1 1
Brugia malayi serine/threonine-protein kinase 6 0.0167 0.1789 0.1949
Schistosoma mansoni protein kinase 0.0095 0.0501 0.28
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0167 0.1789 0.1407
Trichomonas vaginalis STE family protein kinase 0.0158 0.1623 0.9072
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0167 0.1789 0.5
Echinococcus multilocularis PAK box P21 Rho binding 0.0095 0.0501 0.0059
Loa Loa (eye worm) AUR protein kinase 0.0167 0.1789 0.1949
Schistosoma mansoni hypothetical protein 0.0092 0.0445 0.2487
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0158 0.1623 0.1233
Schistosoma mansoni hypothetical protein 0.0092 0.0445 0.2487
Schistosoma mansoni protein kinase 0.0158 0.1623 0.9072
Trichomonas vaginalis AGC family protein kinase 0.0167 0.1789 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0158 0.1623 0.1233
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0158 0.1623 0.1233
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0158 0.1623 0.1233
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0092 0.0445 0.0485
Brugia malayi WH1 domain containing protein 0.0092 0.0445 0.0485
Trichomonas vaginalis STE family protein kinase 0.0158 0.1623 0.9072
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0158 0.1623 0.1233
Entamoeba histolytica protein kinase, putative 0.0167 0.1789 1
Trichomonas vaginalis STE family protein kinase 0.0095 0.0501 0.28
Brugia malayi serine/threonine protein kinase 6 0.0167 0.1789 0.1949
Schistosoma mansoni protein kinase 0.0092 0.0445 0.2487
Trypanosoma cruzi aurora B kinase, putative 0.0167 0.1789 1
Schistosoma mansoni protein kinase 0.0158 0.1623 0.9072
Trichomonas vaginalis AGC family protein kinase 0.0167 0.1789 1
Toxoplasma gondii aurora kinase 0.0167 0.1789 0.5
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0167 0.1789 0.1407
Entamoeba histolytica protein kinase domain containing protein 0.0167 0.1789 1
Leishmania major protein kinase, putative 0.0167 0.1789 0.5
Brugia malayi P21-Rho-binding domain containing protein 0.0092 0.0445 0.0485
Schistosoma mansoni protein kinase 0.0167 0.1789 1
Entamoeba histolytica protein kinase, putative 0.0095 0.0501 0.0416
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0167 0.1789 1
Brugia malayi Protein kinase domain 0.0158 0.1623 0.1768
Schistosoma mansoni serine/threonine protein kinase 0.0167 0.1789 1
Brugia malayi P21-Rho-binding domain containing protein 0.0092 0.0445 0.0485
Schistosoma mansoni hypothetical protein 0.0092 0.0445 0.2487
Trichomonas vaginalis STE family protein kinase 0.0158 0.1623 0.9072
Entamoeba histolytica protein kinase, putative 0.0095 0.0501 0.0416
Entamoeba histolytica p21-activated kinase 0.0158 0.1623 0.8764
Entamoeba histolytica protein kinase, putative 0.0158 0.1623 0.8764
Trichomonas vaginalis conserved hypothetical protein 0.0155 0.1567 0.8759
Echinococcus multilocularis aurora kinase A 0.0167 0.1789 0.1407
Loa Loa (eye worm) hypothetical protein 0.0155 0.1567 0.1707
Entamoeba histolytica protein kinase , putative 0.0167 0.1789 1
Brugia malayi serine/threonine kinase 12 0.0167 0.1789 0.1949
Loa Loa (eye worm) AUR protein kinase 0.0167 0.1789 0.1949
Plasmodium falciparum serine/threonine protein kinase, putative 0.0167 0.1789 0.5
Schistosoma mansoni tyrosine kinase 0.0092 0.0445 0.2487

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 45 nM Agonist activity at MOP receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins ChEMBL. 23022277
Inhibition (functional) Agonist activity at MOP receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins ChEMBL. 23022277
Ki (binding) = 3.87 nM Displacement of [3H]DAMGO from MOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method ChEMBL. 23022277
Ki (binding) = 1230 nM Displacement of [3H]DPDPE from DOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method ChEMBL. 23022277
Papp (ADMET) = 10.2 ucm/s Apparent permeability across human Caco2 cells st 200 uM measured over 150 mins by LC/MS analysis ChEMBL. 23022277

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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