Detailed information for compound 309567

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.533 | Formula: C25H32N2O4
  • H donors: 0 H acceptors: 2 LogP: 4.41 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)OCC1(CCN(CC1)CCc1ccccc1)N(c1ccccc1)C(=O)CC
  • InChi: 1S/C25H32N2O4/c1-3-23(28)27(22-12-8-5-9-13-22)25(20-31-24(29)30-2)15-18-26(19-16-25)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3
  • InChiKey: YNJUKEBTCNKILT-UHFFFAOYSA-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
Rattus norvegicus Opioid receptor 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
Onchocerca volvulus Opioid receptor   372 aa 349 aa 22.1 %
Onchocerca volvulus Opioid receptor   372 aa 344 aa 22.1 %
Echinococcus granulosus tm gpcr rhodopsin Opioid receptor   372 aa 334 aa 22.5 %
Echinococcus granulosus allatostatin A receptor Opioid receptor   372 aa 302 aa 27.8 %
Brugia malayi GnHR receptor homolog Opioid receptor   372 aa 313 aa 18.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Opioid receptor   372 aa 315 aa 28.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Opioid receptor   372 aa 320 aa 25.6 %
Onchocerca volvulus Opioid receptor   372 aa 316 aa 26.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Opioid receptor   372 aa 330 aa 24.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Opioid receptor   372 aa 353 aa 29.2 %
Onchocerca volvulus Opioid receptor   372 aa 353 aa 21.0 %
Onchocerca volvulus Opioid receptor   372 aa 386 aa 22.8 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Opioid receptor   372 aa 366 aa 22.7 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Opioid receptor   372 aa 331 aa 21.4 %
Loa Loa (eye worm) neuropeptide F receptor Opioid receptor   372 aa 317 aa 23.3 %
Brugia malayi ORL1-like opioid receptor Opioid receptor   372 aa 300 aa 24.7 %
Echinococcus multilocularis allatostatin A receptor Opioid receptor   372 aa 302 aa 28.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Opioid receptor   372 aa 330 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0297 0 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0297 0 0.5
Toxoplasma gondii Purine nucleoside phosphorylase 0.0297 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1436 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1436 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0297 0 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.1436 1 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0297 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1436 1 1
Toxoplasma gondii phosphorylase family protein 0.0297 0 0.5
Trypanosoma brucei uridine phosphorylase 0.0297 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1436 1 1
Leishmania major nucleoside phosphorylase-like protein 0.0297 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1436 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0297 0 0.5
Plasmodium falciparum purine nucleoside phosphorylase 0.0297 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1138 0.7389 0.7389
Schistosoma mansoni purine nucleoside phosphorylase 0.1436 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0297 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1436 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.1436 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1436 1 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.1436 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1436 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.1436 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1436 1 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.1138 0.7389 0.7389
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0297 0 0.5
Toxoplasma gondii phosphorylase family protein 0.0297 0 0.5
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.1436 1 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0297 0 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0297 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1436 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0297 0 0.5
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0297 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1436 1 1
Chlamydia trachomatis AMP nucleosidase 0.0297 0 0.5
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.1436 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1138 0.7389 1
Treponema pallidum pfs protein (pfs) 0.0297 0 0.5
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.1436 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0297 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1138 0.7389 0.7389
Leishmania major methylthioadenosine phosphorylase, putative 0.0297 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1436 1 1
Entamoeba histolytica hypothetical protein 0.0297 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1436 1 1
Treponema pallidum uridine phosphorylase (udp) 0.0297 0 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0297 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1436 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0297 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Analgesia duration (functional) > 15 min Duration of analgesic activity greater than 15 min(L) in a standard mouse hot plate assay ChEMBL. 2709383
Analgesia duration (functional) > 15 min Duration of analgesic activity greater than 15 min(L) in a standard mouse hot plate assay ChEMBL. 2709383
Anesthesia duration (functional) = 3.3 min Time from loss of righting (LOR) to that of righting occurance in anesthetic mouse ChEMBL. 2709383
Anesthesia duration (functional) = 3.3 min Time from loss of righting (LOR) to that of righting occurance in anesthetic mouse ChEMBL. 2709383
ED50 (functional) = 0.058 mg kg-1 Analgesic activity in a standard mouse hot plate assay; 0.041-0.075 ChEMBL. 2709383
ED50 (functional) = 0.058 mg kg-1 Analgesic activity in a standard mouse hot plate assay; 0.041-0.075 ChEMBL. 2709383
Ki (binding) = 9.95 nM In vitro affinity to displace [3H]-naloxone from opiate receptor in freshly prepared rat brain homogenates ChEMBL. 2709383
Ki (binding) = 9.95000000000001 nM In vitro affinity to displace [3H]-naloxone from opiate receptor in freshly prepared rat brain homogenates ChEMBL. 2709383
LED100 (functional) = 15.5 mg kg-1 Dose required to produce loss of righting (LOR) in anesthetic mouse ChEMBL. 2709383
LED100 (functional) = 15.5 mg kg-1 Dose required to produce loss of righting (LOR) in anesthetic mouse ChEMBL. 2709383

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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