Detailed information for compound 1526686

Basic information

Technical information
  • TDR Targets ID: 1526686
  • Name: 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiper azin-2-yl]-N-[(1R)-6-(morpholin-4-ylmethyl)-1 ,2,3,4-tetrahydronaphthalen-1-yl]acetamide
  • MW: 540.674 | Formula: C28H36N4O5S
  • H donors: 2 H acceptors: 4 LogP: 1.58 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@@H]1CCCc2c1ccc(c2)CN1CCOCC1)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C28H36N4O5S/c1-20-5-8-23(9-6-20)38(35,36)32-12-11-29-28(34)26(32)18-27(33)30-25-4-2-3-22-17-21(7-10-24(22)25)19-31-13-15-37-16-14-31/h5-10,17,25-26H,2-4,11-16,18-19H2,1H3,(H,29,34)(H,30,33)/t25-,26-/m1/s1
  • InChiKey: JOXQFASOZWSFHR-CLJLJLNGSA-N  

Network

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Synonyms

  • 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxo-piperazin-2-yl]-N-[(1R)-6-(morpholinomethyl)tetralin-1-yl]acetamide
  • 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxo-2-piperazinyl]-N-[(1R)-6-(morpholinomethyl)-1-tetralinyl]acetamide
  • 2-[(2R)-3-keto-1-(4-methylphenyl)sulfonyl-piperazin-2-yl]-N-[(1R)-6-(morpholinomethyl)tetralin-1-yl]acetamide
  • 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxo-piperazin-2-yl]-N-[(1R)-6-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bradykinin receptor B1 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0099 0 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0174 0.5386 0.6119
Echinococcus granulosus bromodomain containing 2 0.0222 0.8802 0.7404
Brugia malayi Bromodomain containing protein 0.0222 0.8802 0.9211
Loa Loa (eye worm) histone deacetylase 7A 0.0226 0.9095 1
Echinococcus multilocularis histone deacetylase 0.0226 0.9095 0.9095
Echinococcus multilocularis histone deacetylase 3 0.0174 0.5386 0.5386
Trichomonas vaginalis histone deacetylase, putative 0.0174 0.5386 0.6119
Loa Loa (eye worm) histone deacetylase 0.0226 0.9095 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.4216 0.4636
Echinococcus multilocularis histone deacetylase 6 0.0238 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0174 0.5386 0.6119
Echinococcus granulosus histone deacetylase 6 0.0226 0.9095 0.8038
Trichomonas vaginalis bromodomain-containing protein, putative 0.0138 0.2784 0.3163
Loa Loa (eye worm) histone deacetylase 1 0.0174 0.5386 0.5922
Trichomonas vaginalis histone deacetylase, putative 0.0174 0.5386 0.6119
Brugia malayi Histone deacetylase family protein 0.0226 0.9095 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.5386 0.5922
Echinococcus granulosus histone deacetylase 6 0.0226 0.9095 0.8038
Trichomonas vaginalis bromodomain-containing protein, putative 0.0138 0.2784 0.3163
Echinococcus multilocularis histone deacetylase 6 0.0226 0.9095 0.9095
Trichomonas vaginalis bromodomain-containing protein, putative 0.0138 0.2784 0.3163
Brugia malayi Histone deacetylase family protein 0.0226 0.9095 1
Trypanosoma brucei histone deacetylase 3 0.0226 0.9095 1
Trypanosoma cruzi histone deacetylase, putative 0.0226 0.9095 1
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.0222 0.8802 0.7404
Plasmodium vivax histone deacetylase, putative 0.0226 0.9095 1
Giardia lamblia Histone deacetylase 0.0174 0.5386 1
Schistosoma mansoni histone deacetylase 4 5 0.0226 0.9095 0.8038
Loa Loa (eye worm) histone deacetylase 3 0.0174 0.5386 0.5922
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0174 0.5386 0.6119
Toxoplasma gondii histone deacetylase HDAC3 0.0174 0.5386 0.5922
Leishmania major histone deacetylase, putative 0.0226 0.9095 1
Trypanosoma brucei histone deacetylase, putative 0.0226 0.9095 1
Leishmania major histone deacetylase, putative 0.0226 0.9095 1
Trypanosoma cruzi histone deacetylase, putative 0.0226 0.9095 1
Echinococcus multilocularis histone deacetylase 7 0.0226 0.9095 0.9095
Trichomonas vaginalis conserved hypothetical protein 0.0123 0.1729 0.1964
Toxoplasma gondii histone deacetylase HDAC2 0.0174 0.5386 0.5922
Trichomonas vaginalis bromodomain containing protein, putative 0.0138 0.2784 0.3163
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0174 0.5386 0.6119
Echinococcus granulosus histone deacetylase 7 0.0226 0.9095 0.8038
Toxoplasma gondii histone deacetylase HDAC1 0.0226 0.9095 1
Trypanosoma cruzi histone deacetylase, putative 0.0226 0.9095 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.3311 0.364
Trichomonas vaginalis bromodomain-containing protein, putative 0.0222 0.8802 1
Plasmodium falciparum histone deacetylase, putative 0.0226 0.9095 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.8802 0.9678
Trypanosoma brucei histone deacetylase 4 0.0226 0.9095 1
Schistosoma mansoni histone deacetylase 4 5 0.0226 0.9095 0.8038
Trichomonas vaginalis bromodomain-containing protein, putative 0.0222 0.8802 1
Trichomonas vaginalis histone deacetylase, putative 0.0174 0.5386 0.6119
Plasmodium vivax histone deacetylase 2, putative 0.0226 0.9095 1
Trichomonas vaginalis histone deacetylase, putative 0.0174 0.5386 0.6119
Trichomonas vaginalis histone deacetylase, putative 0.0174 0.5386 0.6119
Brugia malayi Bromodomain containing protein 0.0222 0.8802 0.9211
Entamoeba histolytica histone deacetylase, putative 0.0174 0.5386 1
Plasmodium falciparum histone deacetylase 2 0.0226 0.9095 1
Echinococcus multilocularis histone deacetylase 6 0.0226 0.9095 0.9095
Schistosoma mansoni histone deacetylase hda2 0.0238 1 1
Echinococcus multilocularis histone deacetylase 1 0.0174 0.5386 0.5386
Trichomonas vaginalis conserved hypothetical protein 0.0138 0.2784 0.3163
Echinococcus granulosus histone deacetylase 0.0226 0.9095 0.8038
Echinococcus multilocularis bromodomain containing 2 0.0222 0.8802 0.8802

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.2 nM Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay ChEMBL. 21514825
Ki (functional) = 3 nM Antagonist activity at human bradykinin B1 receptor ChEMBL. 21514825

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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