Detailed information for compound 926528

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.519 | Formula: C22H35NO
  • H donors: 1 H acceptors: 1 LogP: 5.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H](C1CCCCC1)CCN1CC[C@@]([C@H](C1)C)(C)c1ccccc1
  • InChi: 1S/C22H35NO/c1-18-17-23(15-13-21(24)19-9-5-3-6-10-19)16-14-22(18,2)20-11-7-4-8-12-20/h4,7-8,11-12,18-19,21,24H,3,5-6,9-10,13-17H2,1-2H3/t18-,21-,22+/m0/s1
  • InChiKey: YOLFDRKFPCNCDT-YUXAGFNASA-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, 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
Entamoeba histolytica hypothetical protein 0.0035 0.0215 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.4003 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.4003 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.4003 0.3871
Loa Loa (eye worm) hypothetical protein 0.0161 0.2261 0.5649
Echinococcus granulosus geminin 0.0167 0.2362 0.2194
Schistosoma mansoni single-minded 0.0048 0.0419 0.0538
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0215 0.0538
Entamoeba histolytica hypothetical protein 0.0035 0.0215 0.5
Mycobacterium ulcerans putative regulatory protein 0.0035 0.0215 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.2362 0.5668
Brugia malayi hypothetical protein 0.0161 0.2261 0.5649
Brugia malayi hypoxia-induced factor 1 0.0148 0.2058 0.5141
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0372 0.0161
Brugia malayi hypothetical protein 0.0035 0.0215 0.0537
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0372 0.0415
Schistosoma mansoni hypothetical protein 0.0167 0.2362 0.5668
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0372 0.0161
Entamoeba histolytica hypothetical protein 0.0035 0.0215 0.5
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.4003 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0372 0.0161
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0372 0.0929
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.4003 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0372 0.0415
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0372 0.0161
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.4003 0.3871
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0372 0.0929
Entamoeba histolytica hypothetical protein 0.0035 0.0215 0.5
Echinococcus multilocularis geminin 0.0167 0.2362 0.2194
Brugia malayi PAS domain containing protein 0.0048 0.0419 0.1046
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0419 0.0538
Loa Loa (eye worm) hypoxia-induced factor 1 0.0148 0.2058 0.5141
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0372 0.0415

Activities

Activity type Activity value Assay description Source Reference
Kb (functional) = 1.6 nM Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding ChEMBL. 25133923
Kb (functional) = 40.6 nM Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-stimulated [35S]GTPgammaS binding ChEMBL. 25133923
Kb (functional) = 47.1 nM Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTPgammaS binding ChEMBL. 25133923
Ki (binding) = 7.7 nM Binding affinity to human mu opioid receptor expressed in CHO cells ChEMBL. 25133923
Ki (binding) = 169 nM Binding affinity to human delta opioid receptor expressed in CHO cells ChEMBL. 25133923
Ki (binding) = 749 nM Binding affinity to human kappa opioid receptor expressed in CHO cells ChEMBL. 25133923

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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