Detailed information for compound 926472

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 552.615 | Formula: C30H36N2O8
  • H donors: 5 H acceptors: 7 LogP: -0.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN([C@@]1(CC[C@]2(CC1)OCCc1c2[nH]c2c1cccc2)c1ccccc1)C.OC(=O)C(CC(=O)O)(CC(=O)O)O
  • InChi: 1S/C24H28N2O.C6H8O7/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,25H,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-,24-;
  • InChiKey: PQLALBYMYNNIFR-FBGQUBCLSA-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, mu 1 Starlite/ChEMBL References
Homo sapiens opiate receptor-like 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0434 0 0.5
Brugia malayi hypothetical protein 0.0434 0 0.5
Brugia malayi Dopamine receptor protein 2 0.0434 0 0.5
Brugia malayi hypothetical protein 0.0434 0 0.5
Brugia malayi AKH receptor 0.0434 0 0.5
Brugia malayi hypothetical protein 0.0434 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0434 0 0.5
Brugia malayi G protein-coupled receptor F59B2.13 0.0434 0 0.5
Brugia malayi hypothetical protein 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Brugia malayi hypothetical protein 0.0434 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0434 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Brugia malayi Tachykinin-like peptides receptor 99D 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Echinococcus granulosus g-protein coupled receptor 0.0434 0 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.0434 0 0.5
Brugia malayi follicle stimulating hormone receptor 0.0434 0 0.5
Echinococcus granulosus 7tm_1 domain containing protein 0.0434 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0434 0 0.5
Echinococcus granulosus hypothetical protein 0.0434 0 0.5
Echinococcus granulosus G protein coupled receptor 139 0.0434 0 0.5
Brugia malayi Dopamine receptor 0.0434 0 0.5
Brugia malayi neuropeptide F receptor 0.0434 0 0.5
Brugia malayi RE15519p 0.0434 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0434 0 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0434 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0434 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0434 0 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0959 0.9573 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0434 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0434 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0434 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0434 0 0.5
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0434 0 0.5
Brugia malayi GnHR receptor homolog 0.0434 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0434 0 0.5
Brugia malayi G-protein coupled receptor 0.0434 0 0.5
Brugia malayi putative neuropeptide receptor NPR1 0.0434 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0434 0 0.5
Brugia malayi hypothetical protein 0.0434 0 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0628 0.3546 1
Brugia malayi putative neuropeptide receptor 0.0434 0 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.0434 0 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.0434 0 0.5
Brugia malayi Serotonin receptor 0.0434 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0434 0 0.5
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0434 0 0.5
Brugia malayi G-protein coupled receptor 0.0434 0 0.5
Brugia malayi neuropeptide F receptor 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Echinococcus granulosus somatostatin receptor 0.0434 0 0.5
Brugia malayi hypothetical protein 0.0434 0 0.5
Echinococcus granulosus sex peptide receptor 0.0434 0 0.5
Brugia malayi ORL1-like opioid receptor 0.0434 0 0.5
Echinococcus granulosus neuropeptide s receptor 0.0434 0 0.5
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0434 0 0.5
Echinococcus granulosus allatostatin A receptor 0.0434 0 0.5
Brugia malayi hypothetical protein 0.0434 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0434 0 0.5
Echinococcus granulosus serotonin receptor 0.0434 0 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0434 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0434 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Echinococcus granulosus fmrfamide receptor 0.0434 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0434 0 0.5
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0434 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0652 0.3972 0.3972
Echinococcus granulosus rhodopsin orphan GPCR 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Brugia malayi Serotonin receptor 0.0434 0 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0434 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0434 0 0.5
Brugia malayi G protein-coupled receptor 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Brugia malayi sulfakinin receptor protein 0.0434 0 0.5
Brugia malayi hypothetical protein 0.0434 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0434 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0895 0.8408 0.8408
Onchocerca volvulus 0.0434 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0434 0 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0434 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0434 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0434 0 0.5
Echinococcus granulosus orexin receptor type 2 0.0434 0 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0434 0 0.5
Brugia malayi Dopamine receptor protein 1 0.0434 0 0.5
Brugia malayi larval opioid receptor 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Onchocerca volvulus 0.0434 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0434 0 0.5
Brugia malayi Melatonin receptor type 1A 0.0434 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1 uM Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as stimulation of [35S]-GTPgammaS binding by scintillation proximity assay ChEMBL. 25147602
EC50 (functional) = 11 uM Agonist activity at human NOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]-GTPgammaS binding by scintillation proximity assay ChEMBL. 25147602
Efficacy (functional) = 105 % Agonist activity at human NOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]-GTPgammaS binding by scintillation proximity assay relative to nociceptin ChEMBL. 25147602
Efficacy (binding) = 107 % Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as stimulation of [35S]-GTPgammaS binding by scintillation proximity assay relative to DAMGO ChEMBL. 25147602

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.