Detailed information for compound 1297553

Basic information

Technical information
  • TDR Targets ID: 1297553
  • Name: tert-butyl 4-[4-[4-(furan-2-carbonyl)piperazi ne-1-carbonyl]-2-phenylpyrazol-3-yl]piperidin e-1-carboxylate
  • MW: 533.619 | Formula: C29H35N5O5
  • H donors: 0 H acceptors: 4 LogP: 3.14 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCC(CC1)c1c(cnn1c1ccccc1)C(=O)N1CCN(CC1)C(=O)c1ccco1)OC(C)(C)C
  • InChi: 1S/C29H35N5O5/c1-29(2,3)39-28(37)33-13-11-21(12-14-33)25-23(20-30-34(25)22-8-5-4-6-9-22)26(35)31-15-17-32(18-16-31)27(36)24-10-7-19-38-24/h4-10,19-21H,11-18H2,1-3H3
  • InChiKey: KKVPGYMQWFCBSN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • tert-butyl 4-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-pyrazol-3-yl]piperidine-1-carboxylate
  • 4-[4-[[4-(2-furyl-oxomethyl)-1-piperazinyl]-oxomethyl]-2-phenyl-3-pyrazolyl]-1-piperidinecarboxylic acid tert-butyl ester
  • 4-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-pyrazol-3-yl]piperidine-1-carboxylic acid tert-butyl ester
  • tert-butyl 4-[4-(4-furan-2-ylcarbonylpiperazin-1-yl)carbonyl-2-phenyl-pyrazol-3-yl]piperidine-1-carboxylate
  • E951-0961
  • NCGC00126981-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No 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
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0057 0.1087 0.5
Loa Loa (eye worm) hypothetical protein 0.019 0.6455 0.6009
Plasmodium vivax ataxin-2 like protein, putative 0.0058 0.1116 0.4868
Brugia malayi MH2 domain containing protein 0.027 0.9685 0.9676
Echinococcus granulosus GPCR family 2 0.0088 0.234 0.4854
Toxoplasma gondii LsmAD domain-containing protein 0.0058 0.1116 0.4868
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0087 0.2292 0.4724
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0135 0.4244 0.3521
Trypanosoma brucei PAB1-binding protein , putative 0.0058 0.1116 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0058 0.1116 0.4868
Entamoeba histolytica hypothetical protein 0.0043 0.0545 0.5
Schistosoma mansoni hypothetical protein 0.0088 0.234 0.3038
Schistosoma mansoni tar DNA-binding protein 0.0135 0.4244 0.6259
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.2292 0.5
Brugia malayi hypothetical protein 0.0058 0.1116 0.0847
Brugia malayi hypothetical protein 0.0043 0.0545 0.0259
Brugia malayi Probable ClpP-like protease 0.0087 0.2292 0.2059
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.2292 0.5
Brugia malayi RNA binding protein 0.0135 0.4244 0.407
Schistosoma mansoni tar DNA-binding protein 0.0135 0.4244 0.6259
Schistosoma mansoni hypothetical protein 0.0088 0.234 0.3038
Loa Loa (eye worm) MH2 domain-containing protein 0.027 0.9685 0.9646
Echinococcus multilocularis GPCR, family 2 0.0088 0.234 0.4854
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0087 0.2292 1
Echinococcus granulosus peptidase Clp S14 family 0.0057 0.1087 0.1467
Trypanosoma cruzi PAB1-binding protein , putative 0.0058 0.1116 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.2292 0.5
Schistosoma mansoni tar DNA-binding protein 0.0135 0.4244 0.6259
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0087 0.2292 1
Echinococcus multilocularis tar DNA binding protein 0.0135 0.4244 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0087 0.2292 0.2957
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0088 0.234 0.4854
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0088 0.234 0.4854
Echinococcus multilocularis peptidase Clp (S14 family) 0.0057 0.1087 0.1467
Schistosoma mansoni hypothetical protein 0.0088 0.234 0.3038
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0088 0.234 0.4854
Entamoeba histolytica hypothetical protein 0.0043 0.0545 0.5
Echinococcus granulosus tar DNA binding protein 0.0135 0.4244 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0087 0.2292 0.5
Leishmania major hypothetical protein, conserved 0.0058 0.1116 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0135 0.4244 0.407
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0088 0.234 0.2109
Loa Loa (eye worm) RNA binding protein 0.0135 0.4244 0.3521
Brugia malayi TAR-binding protein 0.0135 0.4244 0.407
Plasmodium falciparum ataxin-2 like protein, putative 0.0058 0.1116 0.4868
Brugia malayi Latrophilin receptor protein 2 0.0088 0.234 0.2109
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0087 0.2292 0.4724
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0057 0.1087 0.5
Loa Loa (eye worm) TAR-binding protein 0.0135 0.4244 0.3521
Schistosoma mansoni hypothetical protein 0.0088 0.234 0.3038
Entamoeba histolytica hypothetical protein 0.0043 0.0545 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0545 0.5
Schistosoma mansoni tar DNA-binding protein 0.0135 0.4244 0.6259
Loa Loa (eye worm) transcription factor SMAD2 0.027 0.9685 0.9646
Loa Loa (eye worm) hypothetical protein 0.0088 0.234 0.1378
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0088 0.234 0.4854
Schistosoma mansoni hypothetical protein 0.019 0.6455 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0087 0.2292 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0057 0.1087 0.4744
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0087 0.2292 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.2292 0.5
Schistosoma mansoni tar DNA-binding protein 0.0135 0.4244 0.6259
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.2292 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0058 0.1116 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.2292 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0088 0.234 0.1378
Brugia malayi latrophilin 2 splice variant baaae 0.019 0.6455 0.6348
Loa Loa (eye worm) hypothetical protein 0.0087 0.2292 0.1324

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.5821 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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