Detailed information for compound 1779872

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 275.386 | Formula: C17H25NO2
  • H donors: 1 H acceptors: 1 LogP: 4.13 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC[C@@]12CCN(C[C@@H]1Oc1c2cc(O)cc1)C
  • InChi: 1S/C17H25NO2/c1-3-4-5-8-17-9-10-18(2)12-16(17)20-15-7-6-13(19)11-14(15)17/h6-7,11,16,19H,3-5,8-10,12H2,1-2H3/t16-,17-/m0/s1
  • InChiKey: JPLQSWFYNNAWRS-IRXDYDNUSA-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
Homo sapiens opioid receptor, kappa 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 tm gpcr rhodopsin 0.0654 0.0037 0.1228
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0654 0.0037 0.1227
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1954 0.0303 1
Loa Loa (eye worm) hypothetical protein 0.1266 0.0162 0.7329
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1954 0.0303 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0654 0.0037 0.1227
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1896 0.0291 0.961
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1954 0.0303 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.1266 0.0162 0.5355
Entamoeba histolytica hypothetical protein 0.1555 0.0221 0.7307
Loa Loa (eye worm) phosphatidylinositol 3 0.0596 0.0025 0.1145
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0866 0.0081 0.2663
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.1954 0.0303 1
Loa Loa (eye worm) hypothetical protein 0.0688 0.0044 0.2
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1555 0.0221 0.7307
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0654 0.0037 0.1227
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1266 0.0162 0.5355
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0654 0.0037 0.1227
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0654 0.0037 0.1227
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 1.206 0.2369 0.5
Onchocerca volvulus 0.0472 0 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0596 0.0025 0.0836
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.1342 0.0178 0.5871
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0943 0.0096 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.1342 0.0178 0.5871
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 4.9378 1 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0654 0.0037 0.1227
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0654 0.0037 0.1228
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.1954 0.0303 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.1266 0.0162 0.5355
Loa Loa (eye worm) phosphatidylinositol 3 0.1555 0.0221 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0654 0.0037 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0654 0.0037 0.1227
Toxoplasma gondii dihydropteroate synthase 1.206 0.2369 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1954 0.0303 1
Leishmania major methionine synthase, putative 0.0714 0.0049 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0654 0.0037 0.1227
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1954 0.0303 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1954 0.0303 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1954 0.0303 1
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( 3.8032 0.768 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.1954 0.0303 1
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 1.206 0.2369 1
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 1.206 0.2369 1

Activities

Activity type Activity value Assay description Source Reference
Ke (functional) > 200 nM Antagonist activity at human recombinant delta opioid receptor expressed in mouse/rat NG108-15 cell membranes assessed as inhibition of SNC80-induced [35S]GTPgammaS binding by liquid scintillation counting analysis ChEMBL. 23618710
Ki (binding) = 33 nM Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis ChEMBL. 23618710
Ki (binding) = 91 nM Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis ChEMBL. 23618710
Ki (binding) = 971 nM Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis ChEMBL. 23618710

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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