Detailed information for compound 1526390

Basic information

Technical information
  • TDR Targets ID: 1526390
  • Name: tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyra zolo[4,5-e]pyrimidin-4-yl]amino]piperidine-1- carboxylate
  • MW: 472.561 | Formula: C22H28N6O4S
  • H donors: 1 H acceptors: 6 LogP: 2.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC(CC1)Nc1ncnc2c1cnn2c1ccc(cc1)S(=O)(=O)C)OC(C)(C)C
  • InChi: 1S/C22H28N6O4S/c1-22(2,3)32-21(29)27-11-9-15(10-12-27)26-19-18-13-25-28(20(18)24-14-23-19)16-5-7-17(8-6-16)33(4,30)31/h5-8,13-15H,9-12H2,1-4H3,(H,23,24,26)
  • InChiKey: OBHZOKPGFQXCPV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[1-(4-methylsulfonylphenyl)-4-pyrazolo[4,5-e]pyrimidinyl]amino]-1-piperidinecarboxylic acid tert-butyl ester
  • 4-[[1-(4-mesylphenyl)pyrazolo[4,5-e]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid tert-butyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens G protein-coupled receptor 119 Starlite/ChEMBL References
Rattus norvegicus Glucose-dependent insulinotropic receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Glucose-dependent insulinotropic receptor   468 aa 383 aa 21.4 %
Brugia malayi follicle stimulating hormone receptor G protein-coupled receptor 119 335 aa 274 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.1195 0.4828 0.4828
Onchocerca volvulus 0.1195 0.4828 0.4828
Onchocerca volvulus 0.1195 0.4828 0.4828
Onchocerca volvulus 0.181 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.181 1 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.181 1 0.5
Leishmania major hypothetical protein, conserved 0.181 1 0.5
Onchocerca volvulus 0.1195 0.4828 0.4828
Loa Loa (eye worm) TK/ROR protein kinase 0.181 1 1
Brugia malayi Muscle positioning protein 4 0.1349 0.6125 0.6125
Loa Loa (eye worm) hypothetical protein 0.181 1 1
Loa Loa (eye worm) hypothetical protein 0.0784 0.1365 0.1365
Trypanosoma cruzi hypothetical protein, conserved 0.181 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1195 0.4828 0.4828
Plasmodium vivax cysteine repeat modular protein 1, putative 0.181 1 0.5
Schistosoma mansoni hypothetical protein 0.1195 0.4828 0.4795
Echinococcus granulosus tissue type plasminogen activator 0.181 1 0.5
Toxoplasma gondii kringle domain-containing protein 0.181 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0847 0.1895 0.1844
Brugia malayi Kringle domain containing protein 0.181 1 1
Loa Loa (eye worm) DOMON domain-containing protein 0.1195 0.4828 0.4828
Schistosoma mansoni hypothetical protein 0.181 1 1
Brugia malayi SEA domain containing protein 0.1195 0.4828 0.4828
Loa Loa (eye worm) hypothetical protein 0.1349 0.6125 0.6125
Onchocerca volvulus 0.1349 0.6125 0.6125

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 250 nM Agonist activity at human GPR119 by melanophore assay ChEMBL. 21444206
EC50 (functional) > 10000 nM Agonist activity at rat GPR119 by melanophore assay ChEMBL. 21444206
Emax (functional) = 101 % Agonist activity at human GPR119 by melanophore assay relative to AR231453 ChEMBL. 21444206
Ratio EC50 (binding) = 3 Selectivity ratio of EC50 for rat GPR119 to EC50 for human GPR119 ChEMBL. 21444206

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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