Detailed information for compound 340932

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.592 | Formula: C28H33N5O5
  • H donors: 6 H acceptors: 4 LogP: 2.28 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1ccccc1)CNO[C@H](Cc1ccc(cc1)O)N
  • InChi: 1S/C28H33N5O5/c29-25(17-21-11-13-22(34)14-12-21)38-31-18-26(35)32-24(16-20-9-5-2-6-10-20)28(37)33-23(27(30)36)15-19-7-3-1-4-8-19/h1-14,23-25,31,34H,15-18,29H2,(H2,30,36)(H,32,35)(H,33,37)/t23-,24-,25+/m0/s1
  • InChiKey: XCQOZNFJBFIBJT-CCDWMCETSA-N  

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
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Onchocerca volvulus Delta opioid receptor   372 aa 349 aa 22.1 %
Loa Loa (eye worm) neuropeptide F receptor Delta opioid receptor   372 aa 317 aa 23.3 %
Onchocerca volvulus Delta opioid receptor   372 aa 353 aa 21.0 %
Brugia malayi ORL1-like opioid receptor Delta opioid receptor   372 aa 300 aa 24.7 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
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 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Delta opioid receptor   372 aa 320 aa 25.6 %
Onchocerca volvulus Delta opioid receptor   372 aa 386 aa 22.8 %
Echinococcus multilocularis allatostatin A receptor Delta opioid receptor   372 aa 302 aa 28.5 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Delta opioid receptor   372 aa 315 aa 28.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
Brugia malayi GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.5 %
Onchocerca volvulus Delta opioid receptor   372 aa 344 aa 22.1 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Delta opioid receptor   372 aa 366 aa 22.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis dihydrofolate reductase 0.1451 1 1
Brugia malayi thymidylate synthase 0.0347 0.1 0.1
Echinococcus multilocularis thymidylate synthase 0.0347 0.1 0.096
Echinococcus granulosus tm gpcr rhodopsin 0.0631 0.3314 0.3285
Onchocerca volvulus 0.0347 0.1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0989 0.6236 0.5
Chlamydia trachomatis dihydrofolate reductase 0.1451 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0989 0.6236 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1451 1 1
Mycobacterium ulcerans thymidylate synthase 0.0347 0.1 0.0429
Loa Loa (eye worm) dihydrofolate reductase 0.1451 1 1
Echinococcus granulosus thymidylate synthase 0.0347 0.1 0.096
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0989 0.6236 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0989 0.6236 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1451 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1451 1 1
Brugia malayi Dihydrofolate reductase 0.1451 1 1
Loa Loa (eye worm) thymidylate synthase 0.0347 0.1 0.1
Echinococcus granulosus dihydrofolate reductase 0.1451 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0989 0.6236 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0989 0.6236 0.5
Schistosoma mansoni dihydrofolate reductase 0.1451 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0347 0.1 0.06
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0631 0.3314 0.3285

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 13 % Percent inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membrane at 10 uM ChEMBL. 15984054
Activity (binding) = 13 % Percent inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membrane at 10 uM ChEMBL. 15984054
Activity (binding) = 34 % Percent inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membrane at 10 uM ChEMBL. 15984054
Activity (binding) = 34 % Percent inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membrane at 10 uM ChEMBL. 15984054
Ki (binding) > 10 uM Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membrane ChEMBL. 15984054
Ki (binding) > 10 uM Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membrane ChEMBL. 15984054
Ki (binding) > 10 uM Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membrane ChEMBL. 15984054
Ki (binding) > 10 uM Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membrane ChEMBL. 15984054

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

No literature references available for this target.

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