Detailed information for compound 57462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.909 | Formula: C23H25ClN2O4
  • H donors: 2 H acceptors: 3 LogP: 2.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC[C@@]2(C34[C@H]1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)NC(=O)C(=C)Cl
  • InChi: 1S/C23H25ClN2O4/c1-12(24)21(29)25-23-7-6-16(28)20-22(23)8-9-26(11-13-2-3-13)17(23)10-14-4-5-15(27)19(30-20)18(14)22/h4-5,13,17,20,27H,1-3,6-11H2,(H,25,29)/t17?,20-,22?,23+/m0/s1
  • InChiKey: MVSBLZZXOLNTIU-NGCYQRTHSA-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 No references
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL No references
Bos taurus Mu opioid receptor Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   401 aa 373 aa 27.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   401 aa 373 aa 27.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   401 aa 334 aa 23.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   401 aa 385 aa 23.4 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   401 aa 335 aa 20.9 %
Onchocerca volvulus Mu opioid receptor   401 aa 341 aa 26.7 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   401 aa 323 aa 24.1 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   401 aa 341 aa 29.0 %
Onchocerca volvulus Mu opioid receptor   401 aa 321 aa 20.9 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   401 aa 346 aa 29.2 %
Onchocerca volvulus Mu opioid receptor   401 aa 354 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus neutral amino acid transporter A 0.2543 1 0.5
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.2543 1 1
Echinococcus granulosus neutral amino acid transporter 0.2543 1 0.5
Onchocerca volvulus Excitatory amino acid transporter homolog 0.2543 1 0.5
Echinococcus multilocularis excitatory amino acid transporter 3 0.2543 1 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.2543 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.2543 1 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.2543 1 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.2543 1 1
Chlamydia trachomatis glutamate symporter 0.2543 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.2543 1 0.5
Echinococcus multilocularis excitatory amino acid transporter 2 0.2543 1 1
Treponema pallidum glutamate/aspartate transporter 0.1127 0 0.5
Echinococcus multilocularis Excitatory amino acid transporter 0.2543 1 1
Echinococcus granulosus excitatory amino acid transporter 3 0.2543 1 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.2543 1 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.2543 1 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.2543 1 1
Echinococcus multilocularis Excitatory amino acid transporter 0.2543 1 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.2543 1 0.5
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.2543 1 0.5
Loa Loa (eye worm) excitatory amino acid transporter 0.2543 1 0.5
Echinococcus granulosus neutral amino acid transporter A 0.2543 1 0.5
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.2543 1 1
Echinococcus granulosus excitatory amino acid transporter 2 0.2543 1 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.2543 1 1
Treponema pallidum glutamate transporter 0.1127 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 23.5 nM Compound was tested for Inhibition of [3H]-DAMGO (0.25 nM) binding to mu receptor from bovine striatal membranes ChEMBL. No reference
IC50 (binding) = 23.5 nM Compound was tested for Inhibition of [3H]-DAMGO (0.25 nM) binding to mu receptor from bovine striatal membranes ChEMBL. No reference
IC50 (binding) = 177 nM Compound was tested for Inhibition of 9 (1nM) binding to Opioid receptor delta 1 from bovine striatal Membranes ChEMBL. No reference
IC50 (binding) = 177 nM Compound was tested for Inhibition of 9 (1nM) binding to Opioid receptor delta 1 from bovine striatal Membranes ChEMBL. No reference
IC50 (binding) = 501 nM Compound was tested for Inhibition of [3H]-DPDPE (0.2 nM) binding to Opioid receptor kappa 1 from bovine striatal Membranes ChEMBL. No reference
IC50 (binding) = 501 nM Compound was tested for Inhibition of [3H]-DPDPE (0.2 nM) binding to Opioid receptor kappa 1 from bovine striatal Membranes ChEMBL. No reference

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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