Detailed information for compound 1640711

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.464 | Formula: C23H28O8
  • H donors: 0 H acceptors: 4 LogP: 2.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)c1ccco1
  • InChi: 1S/C23H28O8/c1-12(24)30-16-10-14(20(26)28-4)22(2)8-7-13-21(27)31-17(15-6-5-9-29-15)11-23(13,3)19(22)18(16)25/h5-6,9,13-14,16-17,19H,7-8,10-11H2,1-4H3/t13-,14-,16-,17-,19-,22-,23-/m0/s1
  • InChiKey: BTVVVOJWIIFSJS-GRTRAUACSA-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
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
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 multilocularis SWI:SNF matrix associated 0.1005 1 1
Chlamydia trachomatis SWIB complex protein 0.1005 1 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.1005 1 0.5
Plasmodium vivax hypothetical protein, conserved 0.1005 1 0.5
Onchocerca volvulus 0.1005 1 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1005 1 0.5
Schistosoma mansoni hypothetical protein 0.1005 1 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1005 1 0.5
Schistosoma mansoni hypothetical protein 0.1005 1 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1005 1 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1005 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1005 1 0.5
Brugia malayi brahma associated protein 60 kDa 0.1005 1 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1005 1 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1005 1 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1005 1 1
Loa Loa (eye worm) brahma associated protein 0.1005 1 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.1005 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1005 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1005 1 0.5
Schistosoma mansoni hypothetical protein 0.1005 1 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1005 1 0.5
Schistosoma mansoni brg-1 associated factor 0.1005 1 0.5
Chlamydia trachomatis DNA topoisomerase I 0.1005 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 81 % Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells at 1 uM after 2 hrs by liquid scintillation counting ChEMBL. 22464684
Activity (binding) = 99 % Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells at 1 uM after 2 hrs by liquid scintillation counting ChEMBL. 22464684
EC50 (functional) = 12.2 nM Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as calcium mobilization after 1 hrs by fluorescence analysis ChEMBL. 22464684
EC50 (functional) = 140 nM Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintillation counting ChEMBL. 22464684
Emax (functional) = 97 % Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as calcium mobilization after 1 hrs by fluorescence analysis relative to U69593 ChEMBL. 22464684
Emax (functional) = 104 % Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintillation counting relative to (-)U50488 ChEMBL. 22464684
Ki (binding) = 30 nM Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting ChEMBL. 22464684
Ki (binding) > 1000 nM Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting ChEMBL. 22464684
Ki (binding) > 10000 nM Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting ChEMBL. 22464684

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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