Detailed information for compound 256603

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 719.006 | Formula: C47H62N2O4
  • H donors: 0 H acceptors: 2 LogP: 10.61 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)CC1CCC1)CCCC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)CC1CCC1
  • InChi: 1S/C47H62N2O4/c50-44(52-36-18-16-34-26-42-38-12-1-3-20-46(38,40(34)28-36)22-24-48(42)30-32-8-5-9-32)14-7-15-45(51)53-37-19-17-35-27-43-39-13-2-4-21-47(39,41(35)29-37)23-25-49(43)31-33-10-6-11-33/h16-19,28-29,32-33,38-39,42-43H,1-15,20-27,30-31H2/t38-,39-,42+,43+,46+,47+/m0/s1
  • InChiKey: JVXOOVJIDALVNR-IVZGDYKBSA-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, mu 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus granulosus tm gpcr rhodopsin 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
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.1308 0.3952 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.194 0.7652 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.1237 0.3533 0.4618
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.194 0.7652 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.194 0.7652 0.5
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.194 0.7652 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.194 0.7652 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.194 0.7652 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.194 0.7652 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.194 0.7652 0.5
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.1237 0.3533 0.4618
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.194 0.7652 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.194 0.7652 0.5
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.2341 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.194 0.7652 0.5
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.2341 1 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.194 0.7652 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.194 0.7652 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.194 0.7652 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.194 0.7652 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.194 0.7652 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.194 0.7652 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.194 0.7652 0.5
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.194 0.7652 0.5
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.2341 1 1
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.194 0.7652 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1237 0.3533 0.4316
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.194 0.7652 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.194 0.7652 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.194 0.7652 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.1308 0.3952 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.194 0.7652 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.194 0.7652 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.194 0.7652 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1237 0.3533 0.4316

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.2 nM Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U69,593 radioligand ChEMBL. 14613319
Ki (binding) = 1.2 nM Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U69,593 radioligand ChEMBL. 14613319
Ki (binding) = 3.3 nM Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand ChEMBL. 14613319
Ki (binding) = 3.3 nM Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand ChEMBL. 14613319
Ki (binding) = 80 nM Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]-naltrindole radioligand ChEMBL. 14613319
Ki (binding) = 80 nM Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]-naltrindole radioligand ChEMBL. 14613319
Selectivity (binding) = 3 Selective inhibitory activity was determined against kappa & mu opioid receptor in chinese Hamster Ovary (CHO) cell membranes ChEMBL. 14613319
Selectivity (binding) = 70 Selective inhibitory activity was determined against kappa & delta opioid receptor in chinese Hamster Ovary (CHO) cell membranes ChEMBL. 14613319

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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