Detailed information for compound 173220

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.497 | Formula: C26H27NO4
  • H donors: 2 H acceptors: 3 LogP: 2.99 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC23[C@@]4(C1Cc1c2c(O[C@H]3C(=O)[C@@]2(C4)CCc3c(C2)cccc3)c(cc1)O)O
  • InChi: 1S/C26H27NO4/c1-27-11-10-25-20-16-6-7-18(28)21(20)31-23(25)22(29)24(14-26(25,30)19(27)12-16)9-8-15-4-2-3-5-17(15)13-24/h2-7,19,23,28,30H,8-14H2,1H3/t19?,23-,24-,25?,26+/m0/s1
  • InChiKey: XNYCDEFYMIFVLX-IVYGMVBKSA-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
Mus musculus opioid receptor, kappa 1 Starlite/ChEMBL References
Mus musculus opioid receptor, delta 1 Starlite/ChEMBL References
Mus musculus 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 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein opioid receptor, kappa 1 380 aa 323 aa 20.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis bromodomain-containing protein, putative 0.3355 0.5728 0.3163
Trichomonas vaginalis conserved hypothetical protein 0.2963 0.4904 0.1843
Trichomonas vaginalis conserved hypothetical protein 0.3355 0.5728 0.3163
Toxoplasma gondii bromodomain-containing protein 0.2417 0.3752 0.5
Entamoeba histolytica bromodomain-containing protein 0.2417 0.3752 0.5
Echinococcus multilocularis Bromodomain containing protein 0.2417 0.3752 0.3752
Trichomonas vaginalis bromodomain-containing protein, putative 0.5381 1 1
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.5381 1 1
Trichomonas vaginalis bromodomain containing protein, putative 0.3355 0.5728 0.3163
Entamoeba histolytica bromodomain-containing protein 0.2417 0.3752 0.5
Echinococcus multilocularis bromodomain containing 2 0.5381 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.3355 0.5728 0.3163
Brugia malayi Bromodomain containing protein 0.5381 1 1
Brugia malayi TAZ zinc finger family protein 0.2405 0.3726 0.1128
Giardia lamblia Kinase, putative 0.2417 0.3752 0.5
Loa Loa (eye worm) hypothetical protein 0.5381 1 1
Loa Loa (eye worm) CBP-B 0.1778 0.2406 0.1848
Echinococcus multilocularis CREB binding protein 0.1761 0.2368 0.2368
Echinococcus granulosus bromodomain containing 2 0.5381 1 1
Onchocerca volvulus 0.2417 0.3752 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.5381 1 1
Entamoeba histolytica bromodomain-containing protein 0.2417 0.3752 0.5
Loa Loa (eye worm) bromodomain containing protein 0.2417 0.3752 0.3293
Trichomonas vaginalis bromodomain-containing protein, putative 0.3355 0.5728 0.3163
Echinococcus granulosus CREB binding protein 0.2405 0.3726 0.3726
Echinococcus granulosus CREB binding protein 0.1619 0.207 0.207

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 28 nM Agonist activity of the compound expressed as inhibitory concentration against contraction of electrically stimulated mouse vas deferens ChEMBL. 9301669
IC50 (functional) = 28 nM Agonist activity of the compound expressed as inhibitory concentration against contraction of electrically stimulated mouse vas deferens ChEMBL. 9301669
IC50 (functional) = 629 nM Agonist activity of the compound expressed as inhibitory concentration against contraction of electrically stimulated guinea pig ileum ChEMBL. 9301669
IC50 ratio (binding) Ability of the compound to inhibit binding of morphine to Opioid receptor mu 1 was determined using guinea pig ileal longitudinal muscle; '-' indicates not determined ChEMBL. 9301669
IC50 ratio (binding) Ability of the compound to inhibit binding of DADLE to Opioid receptor delta 1 was determined using mouse vas deferens; e = indicates not determined ChEMBL. 9301669
IC50 ratio (binding) Ability of the compound to inhibit binding of ethylketazocine to Opioid receptor kappa 1 was determined using guinea pig ileal longitudinal muscle; 'e' indicates not determined ChEMBL. 9301669
IC50 ratio (binding) 0 Ability of the compound to inhibit binding of DADLE to Opioid receptor delta 1 was determined using mouse vas deferens; e = indicates not determined ChEMBL. 9301669
IC50 ratio (binding) 0 Ability of the compound to inhibit binding of morphine to Opioid receptor mu 1 was determined using guinea pig ileal longitudinal muscle; '-' indicates not determined ChEMBL. 9301669
IC50 ratio (binding) 0 Ability of the compound to inhibit binding of ethylketazocine to Opioid receptor kappa 1 was determined using guinea pig ileal longitudinal muscle; 'e' indicates not determined ChEMBL. 9301669
Ki (binding) = 9.3 nM Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membranes. ChEMBL. 9301669
Ki (binding) = 9.3 nM Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membranes. ChEMBL. 9301669
Ki (binding) = 28 nM Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 from mouse brain membranes. ChEMBL. 9301669
Ki (binding) = 28 nM Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 from mouse brain membranes. ChEMBL. 9301669
Ki (binding) > 3000 nM Inhibition of [3H]-U-69,593 binding to Opioid receptor kappa 1 from mouse brain membranes. ChEMBL. 9301669
Ki (binding) > 3000 nM Inhibition of [3H]-U-69,593 binding to Opioid receptor kappa 1 from mouse brain membranes. ChEMBL. 9301669

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 9301669

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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