Detailed information for compound 208607

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.642 | Formula: C31H36N4O4
  • H donors: 4 H acceptors: 4 LogP: 3.94 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1cc(C)c(c(c1)C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccccc1)Cc1ccccc1)N
  • InChi: 1S/C31H36N4O4/c1-20-16-24(36)17-21(2)25(20)19-26(32)31(39)35-15-9-14-28(35)30(38)34-27(18-22-10-5-3-6-11-22)29(37)33-23-12-7-4-8-13-23/h3-8,10-13,16-17,26-28,36H,9,14-15,18-19,32H2,1-2H3,(H,33,37)(H,34,38)/t26-,27-,28-/m0/s1
  • InChiKey: RCJHFKYFTWOAKY-KCHLEUMXSA-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 Mu opioid receptor Starlite/ChEMBL References
Rattus norvegicus Delta opioid receptor 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
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Delta opioid receptor   372 aa 315 aa 28.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Delta opioid receptor   372 aa 320 aa 25.6 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Delta opioid receptor   372 aa 366 aa 22.7 %
Echinococcus multilocularis allatostatin A receptor Delta opioid receptor   372 aa 302 aa 28.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
Onchocerca volvulus Delta opioid receptor   372 aa 349 aa 22.1 %
Onchocerca volvulus Delta opioid receptor   372 aa 353 aa 21.0 %
Loa Loa (eye worm) neuropeptide F receptor Delta opioid receptor   372 aa 317 aa 23.3 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Brugia malayi ORL1-like opioid receptor Delta opioid receptor   372 aa 300 aa 24.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.5 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
Onchocerca volvulus Delta opioid receptor   372 aa 344 aa 22.1 %
Brugia malayi GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Echinococcus granulosus allatostatin A receptor Delta opioid receptor   372 aa 302 aa 27.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Delta opioid receptor   372 aa 353 aa 29.2 %
Onchocerca volvulus Delta opioid receptor   372 aa 386 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0617 0.6242 1
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0617 0.6242 0.6175
Schistosoma mansoni integrin alpha 0.015 0.0937 0.1501
Loa Loa (eye worm) hypothetical protein 0.0144 0.0874 0.0711
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0537 0.5338 0.5
Loa Loa (eye worm) hypothetical protein 0.0117 0.0572 0.0403
Brugia malayi Kelch motif family protein 0.0144 0.0874 0.037
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0617 0.6242 1
Loa Loa (eye worm) integrin alpha pat-2 0.0231 0.1857 0.1711
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0617 0.6242 0.5
Brugia malayi hypothetical protein 0.0144 0.0874 0.037
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0617 0.6242 0.5
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0617 0.6242 0.5
Schistosoma mansoni memapsin-2 (A01 family) 0.0421 0.402 0.644
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0617 0.6242 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.015 0.0937 0.0437
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.0617 0.6242 0.6034
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0617 0.6242 1
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0617 0.6242 0.5
Echinococcus granulosus integrin beta 2 0.0702 0.7211 1
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0617 0.6242 0.5
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0617 0.6242 0.8656
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0635 0.6449 0.8944
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0537 0.5338 1
Echinococcus multilocularis integrin alpha 3 0.0115 0.0541 0.075
Echinococcus multilocularis integrin beta 2 0.0702 0.7211 1
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0537 0.5338 1
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0537 0.5338 0.5
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0193 0.1432 0.2481
Loa Loa (eye worm) integrin beta-2 0.0948 1 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0144 0.0874 0.0711
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0617 0.6242 0.8656
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0537 0.5338 1
Schistosoma mansoni integrin beta subunit 0.0558 0.5576 0.8933
Loa Loa (eye worm) hypothetical protein 0.0113 0.0523 0.0354
Echinococcus granulosus integrin alpha 3 0.0115 0.0541 0.075
Echinococcus granulosus tm gpcr rhodopsin 0.0635 0.6449 0.8944

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 37.7 nM In vitro inhibitory concentration against electrically induced twitches in guinea pig ileum ChEMBL. 15214786
IC50 (functional) > 10000 nM In vitro inhibitory concentration against electrically induced twitches in mouse vas deferens ChEMBL. 15214786
IC50 (functional) > 10000 nM In vitro inhibitory concentration against electrically induced twitches in mouse vas deferens ChEMBL. 15214786
Kd (functional) = 6.94 In vivo antinociceptive activity by tail-pressure test in mice in the presence of dertorphin II as agonist upon intracerebral administration ChEMBL. 15214786
Ki (binding) = 1.11 nM Binding affinity against rat brain Opioid receptor mu 1 using [3H]-DAMGO radioligand ChEMBL. 15214786
Ki (binding) = 1.11 nM Binding affinity against rat brain Opioid receptor mu 1 using [3H]-DAMGO radioligand ChEMBL. 15214786
Ki (binding) = 20.6 nM Binding affinity against rat brain opioid receptor delta 1 using [3H]-DPDPE radioligand ChEMBL. 15214786
Ki (binding) = 20.6 nM Binding affinity against rat brain opioid receptor delta 1 using [3H]-DPDPE radioligand ChEMBL. 15214786
pA2 (functional) = 6.94 In vivo antinociceptive activity by tail-pressure test in mice in the presence of dertorphin II as agonist upon intracerebral administration ChEMBL. 15214786
Ratio (binding) = 19 Ratio of binding affinity against rat brain delta opioid receptor to that of mu opioid receptor ChEMBL. 15214786

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 15214786

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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