Detailed information for compound 208134

Basic information

Technical information
  • TDR Targets ID: 208134
  • Name: (4-nitrophenyl)methyl N-[1-(5-methylsulfonyl- 3-phenylhexyl)piperidin-4-yl]-N-prop-2-enylca rbamate
  • MW: 557.701 | Formula: C29H39N3O6S
  • H donors: 0 H acceptors: 5 LogP: 4.96 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCN(C(=O)OCc1ccc(cc1)[N+](=O)[O-])C1CCN(CC1)CCC(c1ccccc1)CC(S(=O)(=O)C)C
  • InChi: 1S/C29H39N3O6S/c1-4-17-31(29(33)38-22-24-10-12-28(13-11-24)32(34)35)27-15-19-30(20-16-27)18-14-26(21-23(2)39(3,36)37)25-8-6-5-7-9-25/h4-13,23,26-27H,1,14-22H2,2-3H3
  • InChiKey: YGEMLJZSHJRCLM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-nitrophenyl)methyl N-allyl-N-[1-(5-methylsulfonyl-3-phenyl-hexyl)-4-piperidyl]carbamate
  • N-allyl-N-[1-(5-methylsulfonyl-3-phenylhexyl)-4-piperidinyl]carbamic acid (4-nitrophenyl)methyl ester
  • (4-nitrophenyl)methyl N-[1-(5-methylsulfonyl-3-phenyl-hexyl)piperidin-4-yl]-N-prop-2-enyl-carbamate
  • N-allyl-N-[1-(5-mesyl-3-phenyl-hexyl)-4-piperidyl]carbamic acid (4-nitrobenzyl) ester
  • AIDS-211895
  • AIDS211895
  • 4-Nitrobenzyl allyl{1-[5-(methylsulfonyl)-3-phenylhexyl]piperidin-4-yl}carbamate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 2 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
Loa Loa (eye worm) phosphatidylinositol 3 0.0102 0.0535 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0102 0.0535 0.1775
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.009 0.0396 0.1313
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0102 0.0535 0.1775
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.009 0.0396 0.7398
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0102 0.0535 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0102 0.0535 0.1775
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0102 0.0535 0.0535
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Entamoeba histolytica hypothetical protein 0.009 0.0396 0.7398
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.0079 0.1478
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0887 1 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0102 0.0535 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0102 0.0535 1
Toxoplasma gondii FATC domain-containing protein 0.009 0.0396 0.6947
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0102 0.0535 0.0535
Leishmania major hypothetical protein, conserved 0.0327 0.3251 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.009 0.0396 0.6947
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Echinococcus granulosus serine protein kinase ATM 0.009 0.0396 0.0396
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0102 0.0535 0.0535
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0071 0.016 0.053
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0102 0.0535 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0102 0.0535 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0102 0.0535 0.1775
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.0079 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.009 0.0396 0.7398
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Giardia lamblia GTOR 0.0102 0.0535 0.5
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trypanosoma cruzi hypothetical protein, conserved 0.0308 0.3015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.016 0.2986
Loa Loa (eye worm) hypothetical protein 0.0064 0.0079 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Echinococcus multilocularis serine protein kinase ATM 0.009 0.0396 0.0396
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0102 0.0535 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0102 0.0535 0.1775
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.009 0.0396 0.7398
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0535 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0102 0.0535 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0102 0.0535 0.0535

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 uM Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5 ChEMBL. 15177481
IC50 (binding) = 6 uM Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5 ChEMBL. 15177481

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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