Detailed information for compound 334270

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.576 | Formula: C23H31N3O3S
  • H donors: 1 H acceptors: 3 LogP: 2.27 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N([C@@H](c1ccccc1)CN1CCCC1)C)Cc1cccc(c1)CNS(=O)(=O)C
  • InChi: 1S/C23H31N3O3S/c1-25(22(18-26-13-6-7-14-26)21-11-4-3-5-12-21)23(27)16-19-9-8-10-20(15-19)17-24-30(2,28)29/h3-5,8-12,15,22,24H,6-7,13-14,16-18H2,1-2H3/t22-/m1/s1
  • InChiKey: XFSTYCGZQPEHNM-JOCHJYFZSA-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 References
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL 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
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis glycogen phosphorylase 0.451 1 0.5
Echinococcus multilocularis glycogen phosphorylase 0.451 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.451 1 0.5
Echinococcus multilocularis glycogen phosphorylase 0.451 1 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.195 0.3396 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.451 1 0.5
Echinococcus granulosus Glycosyl transferase family 35 0.451 1 1
Schistosoma mansoni glycogen phosphorylase 0.451 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.451 1 1
Giardia lamblia Glycogen phosphorylase 0.451 1 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.451 1 1
Echinococcus granulosus glycogen phosphorylase 0.451 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.451 1 0.5
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.195 0.3396 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.451 1 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.451 1 1
Echinococcus granulosus glycogen phosphorylase 0.451 1 1
Schistosoma mansoni glycogen phosphorylase 0.451 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 32 nM Agonist activity assessed by ability to stimulate [35S]-GTP gammaS binding to opioid receptor kappa in human membranes ChEMBL. 15863335
EC50 (functional) = 32 nM Agonist activity assessed by ability to stimulate [35S]-GTP gammaS binding to opioid receptor kappa in human membranes ChEMBL. 15863335
IC50 (ADMET) = 1820 nM Inhibiton of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate ChEMBL. 15863335
IC50 (ADMET) = 1820 nM Inhibiton of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate ChEMBL. 15863335
Ki (binding) = 10 nM Inhibitory constant against human Opioid receptor kappa using [3H]-diprenorphine as radio ligand ChEMBL. 15863335
Ki (binding) = 10 nM Inhibitory constant against human Opioid receptor kappa using [3H]-diprenorphine as radio ligand ChEMBL. 15863335
Ki (binding) = 1500 nM Inhibitory constant against human Opioid receptor delta 1 using [3H]-diprenorphine as radio ligand ChEMBL. 15863335
Ki (binding) = 1500 nM Inhibitory constant against human Opioid receptor delta 1 using [3H]-diprenorphine as radio ligand ChEMBL. 15863335
Ki (binding) = 1900 nM Inhibitory constant against human Opioid receptor mu 1 using [3H]-diprenorphine as radio ligand ChEMBL. 15863335
Ki (binding) = 1900 nM Inhibitory constant against human Opioid receptor mu 1 using [3H]-diprenorphine as radio ligand ChEMBL. 15863335

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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